ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine

C28H64N6 — CID 143999063

IUPACethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine
SMILESC1CCN(CC2CCNCC2)C1.CC.CC.CN1CC[C@@H](N(C)C)C1.CN1CC[C@H](N(C)C)C1
InChIInChI=1S/C10H20N2.2C7H16N2.2C2H6/c1-2-8-12(7-1)9-10-3-5-11-6-4-10;2*1-8(2)7-4-5-9(3)6-7;2*1-2/h10-11H,1-9H2;2*7H,4-6H2,1-3H3;2*1-2H3/t;2*7-;;/m.10../s1
InChIKeyNDHYLGHZRIRJAG-YCTSIRMVSA-N
MW484.86 g/mol
LogP3.64
Rot. Bonds4

About ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine

ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine (PubChem CID 143999063) has the molecular formula C28H64N6 and a molecular weight of 484.86 g/mol. Its IUPAC name is ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Nameethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine
PubChem CID143999063
Molecular FormulaC28H64N6
Molecular Weight484.86 g/mol
Exact Mass484.52
IUPAC Nameethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine
SMILESC1CCN(CC2CCNCC2)C1.CC.CC.CN1CC[C@@H](N(C)C)C1.CN1CC[C@H](N(C)C)C1
InChIInChI=1S/C10H20N2.2C7H16N2.2C2H6/c1-2-8-12(7-1)9-10-3-5-11-6-4-10;2*1-8(2)7-4-5-9(3)6-7;2*1-2/h10-11H,1-9H2;2*7H,4-6H2,1-3H3;2*1-2H3/t;2*7-;;/m.10../s1
InChIKeyNDHYLGHZRIRJAG-YCTSIRMVSA-N
XLogP3.64
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Isobutyl-2,5-diazabicyclo[2.2.1]heptane
CID 2760902
(1R,4R)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
CID 11888014
(1s,4s)-2-Isobutyl-2,5-diazabicyclo[2.2.1]heptane
CID 57354289
(1R,4R)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane
CID 57765978
N-propan-2-yl-1-azabicyclo[2.2.1]heptan-3-amine
CID 57968243
(2R)-3-methyl-N-propan-2-yl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-amine
CID 60017933
1-(Pyrrolidin-2-ylmethyl)pyrrolidine;3-pyrrolidin-1-ylpropan-1-amine
CID 68326193
N-methyl-1-azabicyclo[2.2.1]heptan-3-amine
CID 89131196
(1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane
CID 89165745
N,1-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptan-4-amine
CID 89458451
N-tert-butyl-1-azabicyclo[2.2.1]heptan-3-amine
CID 89831043
N,N-dimethyl-1-[2-[methyl-[1-[[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]amino]ethyl]pyrrolidin-3-amine
CID 91154108

Frequently Asked Questions

What is the IUPAC name of ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine?
The IUPAC name of ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine (CID 143999063) is ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine.
What is the SMILES notation for ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine?
The canonical SMILES for ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine is C1CCN(CC2CCNCC2)C1.CC.CC.CN1CC[C@@H](N(C)C)C1.CN1CC[C@H](N(C)C)C1.
What is the InChIKey of ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine?
The InChIKey is NDHYLGHZRIRJAG-YCTSIRMVSA-N. The full InChI is InChI=1S/C10H20N2.2C7H16N2.2C2H6/c1-2-8-12(7-1)9-10-3-5-11-6-4-10;2*1-8(2)7-4-5-9(3)6-7;2*1-2/h10-11H,1-9H2;2*7H,4-6H2,1-3H3;2*1-2H3/t;2*7-;;/m.10../s1.
What are the key properties of ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine?
ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine has a molecular weight of 484.86 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 143999063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).