(3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine

C15H31N3 — CID 70782556

IUPAC(3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine
SMILESCN(C)[C@H]1CCCCN(CC2CCC(N)CC2)C1
InChIInChI=1S/C15H31N3/c1-17(2)15-5-3-4-10-18(12-15)11-13-6-8-14(16)9-7-13/h13-15H,3-12,16H2,1-2H3/t13?,14?,15-/m0/s1
InChIKeyWIDKYNYXIGBYFB-NRXISQOPSA-N
MW253.43 g/mol
LogP1.92
Rot. Bonds3

About (3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine

(3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine (PubChem CID 70782556) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is (3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine.

Molecular Properties

Compound Name(3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine
PubChem CID70782556
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name(3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine
SMILESCN(C)[C@H]1CCCCN(CC2CCC(N)CC2)C1
InChIInChI=1S/C15H31N3/c1-17(2)15-5-3-4-10-18(12-15)11-13-6-8-14(16)9-7-13/h13-15H,3-12,16H2,1-2H3/t13?,14?,15-/m0/s1
InChIKeyWIDKYNYXIGBYFB-NRXISQOPSA-N
XLogP1.92
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine?
The IUPAC name of (3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine (CID 70782556) is (3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine.
What is the SMILES notation for (3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine?
The canonical SMILES for (3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine is CN(C)[C@H]1CCCCN(CC2CCC(N)CC2)C1.
What is the InChIKey of (3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine?
The InChIKey is WIDKYNYXIGBYFB-NRXISQOPSA-N. The full InChI is InChI=1S/C15H31N3/c1-17(2)15-5-3-4-10-18(12-15)11-13-6-8-14(16)9-7-13/h13-15H,3-12,16H2,1-2H3/t13?,14?,15-/m0/s1.
What are the key properties of (3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine?
(3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine has a molecular weight of 253.43 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminocyclohexyl)methyl]-N,N-dimethylazepan-3-amine is sourced from PubChem (CID 70782556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).