N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine

C24H40N2 — CID 142168349

IUPACN,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine
SMILESC[C@@H]1CN(C2(c3ccccc3)CCCCC2)CCC(C)(C)C1CN(C)C
InChIInChI=1S/C24H40N2/c1-20-18-26(17-16-23(2,3)22(20)19-25(4)5)24(14-10-7-11-15-24)21-12-8-6-9-13-21/h6,8-9,12-13,20,22H,7,10-11,14-19H2,1-5H3/t20-,22?/m1/s1
InChIKeyQYBPTUQHCIKLEB-PSDZMVHGSA-N
MW356.60 g/mol
LogP5.39
Rot. Bonds4

About N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine

N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine (PubChem CID 142168349) has the molecular formula C24H40N2 and a molecular weight of 356.60 g/mol. Its IUPAC name is N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine
PubChem CID142168349
Molecular FormulaC24H40N2
Molecular Weight356.60 g/mol
Exact Mass356.32
IUPAC NameN,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine
SMILESC[C@@H]1CN(C2(c3ccccc3)CCCCC2)CCC(C)(C)C1CN(C)C
InChIInChI=1S/C24H40N2/c1-20-18-26(17-16-23(2,3)22(20)19-25(4)5)24(14-10-7-11-15-24)21-12-8-6-9-13-21/h6,8-9,12-13,20,22H,7,10-11,14-19H2,1-5H3/t20-,22?/m1/s1
InChIKeyQYBPTUQHCIKLEB-PSDZMVHGSA-N
XLogP5.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine (CID 142168349) is N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine is C[C@@H]1CN(C2(c3ccccc3)CCCCC2)CCC(C)(C)C1CN(C)C.
What is the InChIKey of N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine?
The InChIKey is QYBPTUQHCIKLEB-PSDZMVHGSA-N. The full InChI is InChI=1S/C24H40N2/c1-20-18-26(17-16-23(2,3)22(20)19-25(4)5)24(14-10-7-11-15-24)21-12-8-6-9-13-21/h6,8-9,12-13,20,22H,7,10-11,14-19H2,1-5H3/t20-,22?/m1/s1.
What are the key properties of N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine?
N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine has a molecular weight of 356.60 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(3S)-3,5,5-trimethyl-1-(1-phenylcyclohexyl)azepan-4-yl]methanamine is sourced from PubChem (CID 142168349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).