4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine

C16H32N2 — CID 102627583

IUPAC4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine
SMILESCC1C(N)CCC(CN2CCCCCC2)C1(C)C
InChIInChI=1S/C16H32N2/c1-13-15(17)9-8-14(16(13,2)3)12-18-10-6-4-5-7-11-18/h13-15H,4-12,17H2,1-3H3
InChIKeyLLIMYQRUGDXBKA-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.26
Rot. Bonds2

About 4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine

4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine (PubChem CID 102627583) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine
PubChem CID102627583
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine
SMILESCC1C(N)CCC(CN2CCCCCC2)C1(C)C
InChIInChI=1S/C16H32N2/c1-13-15(17)9-8-14(16(13,2)3)12-18-10-6-4-5-7-11-18/h13-15H,4-12,17H2,1-3H3
InChIKeyLLIMYQRUGDXBKA-UHFFFAOYSA-N
XLogP3.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine
CID 102627661
[(1R,3R,4R)-4-amino-2,2,3-trimethylcyclohexyl]methanol
CID 98289832
4-[[cyclohexylmethyl(methyl)amino]methyl]-2,3,3-trimethylcyclohexan-1-amine
CID 102627741
4-(2,3-dihydroindol-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine
CID 102627605
1-[(3-ethyl-2,2-dimethylcyclobutyl)methyl]piperidine
CID 90762745
4-[[bis(cyclopropylmethyl)amino]methyl]-2,3,3-trimethylcyclohexan-1-amine
CID 102627905
2-(azepan-1-ylmethyl)cycloheptan-1-amine
CID 62616403
2,3,3-trimethyl-4-[[(1-methylcyclopentyl)methylamino]methyl]cyclohexan-1-amine
CID 102627893
2-(pyrrolidin-1-ylmethyl)cyclopentan-1-amine
CID 23009063
2-[(1S,3S)-2,2-dimethyl-3-(piperidin-1-ylmethyl)cyclobutyl]ethanol
CID 24857509
1-(spiro[2.5]octan-2-ylmethyl)piperidine
CID 167550931
2,3,3-trimethyl-4-[(oxolan-2-ylmethylamino)methyl]cyclohexan-1-amine
CID 102627692

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine?
The IUPAC name of 4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine (CID 102627583) is 4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine?
The canonical SMILES for 4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine is CC1C(N)CCC(CN2CCCCCC2)C1(C)C.
What is the InChIKey of 4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine?
The InChIKey is LLIMYQRUGDXBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-13-15(17)9-8-14(16(13,2)3)12-18-10-6-4-5-7-11-18/h13-15H,4-12,17H2,1-3H3.
What are the key properties of 4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine?
4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine has a molecular weight of 252.45 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-2,3,3-trimethylcyclohexan-1-amine is sourced from PubChem (CID 102627583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).