2-(4-tert-butylcyclohexyl)-3H-azepine

C16H25N — CID 57032865

IUPAC2-(4-tert-butylcyclohexyl)-3H-azepine
SMILESCC(C)(C)C1CCC(C2=NC=CC=CC2)CC1
InChIInChI=1S/C16H25N/c1-16(2,3)14-10-8-13(9-11-14)15-7-5-4-6-12-17-15/h4-6,12-14H,7-11H2,1-3H3
InChIKeyPDOMUNLMGJOYLK-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.75
Rot. Bonds1

About 2-(4-tert-butylcyclohexyl)-3H-azepine

2-(4-tert-butylcyclohexyl)-3H-azepine (PubChem CID 57032865) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-3H-azepine.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-3H-azepine
PubChem CID57032865
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name2-(4-tert-butylcyclohexyl)-3H-azepine
SMILESCC(C)(C)C1CCC(C2=NC=CC=CC2)CC1
InChIInChI=1S/C16H25N/c1-16(2,3)14-10-8-13(9-11-14)15-7-5-4-6-12-17-15/h4-6,12-14H,7-11H2,1-3H3
InChIKeyPDOMUNLMGJOYLK-UHFFFAOYSA-N
XLogP4.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-tert-butyl-4-ethyl-3H-azepine
CID 90743305
4,4-Dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine
CID 129067718
N-[(Z)-2-methylbut-1-enyl]-1-[2-(3-methylhex-4-en-3-yl)-2,3-dihydronaphthalen-1-yl]propan-1-imine
CID 130178634
2-[(2Z,4E,10Z,12E,15E,17Z)-7,7,8,13,15-pentamethyl-12-(2-methylcyclohepta-1,3,5,6-tetraen-1-yl)icosa-2,4,10,12,15,17,19-heptaen-5-yl]-3,4-dihydropyridine
CID 132235494
3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine
CID 134421822
2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine
CID 134551045
1-[(1S)-4-(4,4-dimethylcyclohexyl)cyclohex-2-en-1-yl]-N-ethylethanimine
CID 137475016
(3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine
CID 138502761
2-Cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine
CID 138510550
(6E)-N-ethenyl-6-(4-hexyldec-1-en-3-ylidene)cyclohexa-2,4-dien-1-imine
CID 138746156
(3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine
CID 139332369
2-[(1Z)-1-cyclohexa-2,4-dien-1-ylidene-2-(2-methyl-1-prop-1-enylcyclopropyl)pent-4-enyl]-3,4-dihydropyridine
CID 139469841

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexyl)-3H-azepine?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-3H-azepine (CID 57032865) is 2-(4-tert-butylcyclohexyl)-3H-azepine.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-3H-azepine?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-3H-azepine is CC(C)(C)C1CCC(C2=NC=CC=CC2)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-3H-azepine?
The InChIKey is PDOMUNLMGJOYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-16(2,3)14-10-8-13(9-11-14)15-7-5-4-6-12-17-15/h4-6,12-14H,7-11H2,1-3H3.
What are the key properties of 2-(4-tert-butylcyclohexyl)-3H-azepine?
2-(4-tert-butylcyclohexyl)-3H-azepine has a molecular weight of 231.38 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-3H-azepine is sourced from PubChem (CID 57032865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).