1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine

C61H126N8O — CID 163832780

IUPAC1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1CCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CN(C(C)C)C1.CC(C)N1CC(O)(C(C)C)C1.CC(C)N1CCC(C#N)(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H22N2.C11H23N.C10H22N2.C10H21N.C9H19NO.C9H19N/c1-10(2)12(9-13)5-7-14(8-6-12)11(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9(11)5-10(6-9)8(3)4;1-7(2)9-5-10(6-9)8(3)4/h10-11H,5-8H2,1-4H3;9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;7-8,11H,5-6H2,1-4H3;7-9H,5-6H2,1-4H3
InChIKeyOFCJAHGHIKKPPE-UHFFFAOYSA-N
MW987.73 g/mol
LogP12.29
Rot. Bonds12

About 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine

1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine (PubChem CID 163832780) has the molecular formula C61H126N8O and a molecular weight of 987.73 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine.

Molecular Properties

Compound Name1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine
PubChem CID163832780
Molecular FormulaC61H126N8O
Molecular Weight987.73 g/mol
Exact Mass987.01
IUPAC Name1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1CCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CN(C(C)C)C1.CC(C)N1CC(O)(C(C)C)C1.CC(C)N1CCC(C#N)(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H22N2.C11H23N.C10H22N2.C10H21N.C9H19NO.C9H19N/c1-10(2)12(9-13)5-7-14(8-6-12)11(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9(11)5-10(6-9)8(3)4;1-7(2)9-5-10(6-9)8(3)4/h10-11H,5-8H2,1-4H3;9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;7-8,11H,5-6H2,1-4H3;7-9H,5-6H2,1-4H3
InChIKeyOFCJAHGHIKKPPE-UHFFFAOYSA-N
XLogP12.29
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.73
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine?
The IUPAC name of 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine (CID 163832780) is 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine.
What is the SMILES notation for 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine?
The canonical SMILES for 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine is CC(C)C1CCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CN(C(C)C)C1.CC(C)N1CC(O)(C(C)C)C1.CC(C)N1CCC(C#N)(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.
What is the InChIKey of 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine?
The InChIKey is OFCJAHGHIKKPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.C11H23N.C10H22N2.C10H21N.C9H19NO.C9H19N/c1-10(2)12(9-13)5-7-14(8-6-12)11(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9(11)5-10(6-9)8(3)4;1-7(2)9-5-10(6-9)8(3)4/h10-11H,5-8H2,1-4H3;9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;7-8,11H,5-6H2,1-4H3;7-9H,5-6H2,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine?
1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine has a molecular weight of 987.73 g/mol, XLogP of 12.29, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)azetidin-3-ol;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine-4-carbonitrile;1,3-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 163832780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).