azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine

C65H138N20O3 — CID 158882849

IUPACazetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine
SMILESC1O[C@@H]2CN[C@H]1C2.C1O[C@H]2CN[C@@H]1C2.CC1(O)CNC1.CN(C)C1CCNCC1.CN(C)CCN(C)C1CCNCC1.CN(C)[C@@H]1CCNC1.CN(C)[C@H]1CCNC1.CN1C[C@@H]2C[C@H]1CN2.CN1C[C@H]2C[C@@H]1CN2.C[C@@H]1CNCCN1C.N#CC1CNC1
InChIInChI=1S/C10H23N3.C7H16N2.2C6H12N2.3C6H14N2.2C5H9NO.C4H6N2.C4H9NO/c1-12(2)8-9-13(3)10-4-6-11-7-5-10;1-9(2)7-3-5-8-6-4-7;2*1-8-4-5-2-6(8)3-7-5;2*1-8(2)6-3-4-7-5-6;1-6-5-7-3-4-8(6)2;2*1-4-3-7-5(1)2-6-4;5-1-4-2-6-3-4;1-4(6)2-5-3-4/h10-11H,4-9H2,1-3H3;7-8H,3-6H2,1-2H3;2*5-7H,2-4H2,1H3;3*6-7H,3-5H2,1-2H3;2*4-6H,1-3H2;4,6H,2-3H2;5-6H,2-3H2,1H3/t;;2*5-,6-;3*6-;2*4-,5-;;/m..1010110../s1
InChIKeyJDGAFDRNMOWBAQ-DBINTXRHSA-N
MW1247.96 g/mol
LogP-1.85
Rot. Bonds7

About azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine

azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine (PubChem CID 158882849) has the molecular formula C65H138N20O3 and a molecular weight of 1247.96 g/mol. Its IUPAC name is azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine.

Molecular Properties

Compound Nameazetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine
PubChem CID158882849
Molecular FormulaC65H138N20O3
Molecular Weight1247.96 g/mol
Exact Mass1247.13
IUPAC Nameazetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine
SMILESC1O[C@@H]2CN[C@H]1C2.C1O[C@H]2CN[C@@H]1C2.CC1(O)CNC1.CN(C)C1CCNCC1.CN(C)CCN(C)C1CCNCC1.CN(C)[C@@H]1CCNC1.CN(C)[C@H]1CCNC1.CN1C[C@@H]2C[C@H]1CN2.CN1C[C@H]2C[C@@H]1CN2.C[C@@H]1CNCCN1C.N#CC1CNC1
InChIInChI=1S/C10H23N3.C7H16N2.2C6H12N2.3C6H14N2.2C5H9NO.C4H6N2.C4H9NO/c1-12(2)8-9-13(3)10-4-6-11-7-5-10;1-9(2)7-3-5-8-6-4-7;2*1-8-4-5-2-6(8)3-7-5;2*1-8(2)6-3-4-7-5-6;1-6-5-7-3-4-8(6)2;2*1-4-3-7-5(1)2-6-4;5-1-4-2-6-3-4;1-4(6)2-5-3-4/h10-11H,4-9H2,1-3H3;7-8H,3-6H2,1-2H3;2*5-7H,2-4H2,1H3;3*6-7H,3-5H2,1-2H3;2*4-6H,1-3H2;4,6H,2-3H2;5-6H,2-3H2,1H3/t;;2*5-,6-;3*6-;2*4-,5-;;/m..1010110../s1
InChIKeyJDGAFDRNMOWBAQ-DBINTXRHSA-N
XLogP-1.85
TPSA220.73 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.96
LogP ≤ 5-1.85
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Analyze azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine?
The IUPAC name of azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine (CID 158882849) is azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine.
What is the SMILES notation for azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine?
The canonical SMILES for azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine is C1O[C@@H]2CN[C@H]1C2.C1O[C@H]2CN[C@@H]1C2.CC1(O)CNC1.CN(C)C1CCNCC1.CN(C)CCN(C)C1CCNCC1.CN(C)[C@@H]1CCNC1.CN(C)[C@H]1CCNC1.CN1C[C@@H]2C[C@H]1CN2.CN1C[C@H]2C[C@@H]1CN2.C[C@@H]1CNCCN1C.N#CC1CNC1.
What is the InChIKey of azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine?
The InChIKey is JDGAFDRNMOWBAQ-DBINTXRHSA-N. The full InChI is InChI=1S/C10H23N3.C7H16N2.2C6H12N2.3C6H14N2.2C5H9NO.C4H6N2.C4H9NO/c1-12(2)8-9-13(3)10-4-6-11-7-5-10;1-9(2)7-3-5-8-6-4-7;2*1-8-4-5-2-6(8)3-7-5;2*1-8(2)6-3-4-7-5-6;1-6-5-7-3-4-8(6)2;2*1-4-3-7-5(1)2-6-4;5-1-4-2-6-3-4;1-4(6)2-5-3-4/h10-11H,4-9H2,1-3H3;7-8H,3-6H2,1-2H3;2*5-7H,2-4H2,1H3;3*6-7H,3-5H2,1-2H3;2*4-6H,1-3H2;4,6H,2-3H2;5-6H,2-3H2,1H3/t;;2*5-,6-;3*6-;2*4-,5-;;/m..1010110../s1.
What are the key properties of azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine?
azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine has a molecular weight of 1247.96 g/mol, XLogP of -1.85, 7 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-3-carbonitrile;(2R)-1,2-dimethylpiperazine;N,N-dimethylpiperidin-4-amine;(3R)-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;3-methylazetidin-3-ol;(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine is sourced from PubChem (CID 158882849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).