2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane

C17H24ClN — CID 106868498

IUPAC2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane
SMILESCc1ccc(CC2(C3CC3)CCCCCN2)c(Cl)c1
InChIInChI=1S/C17H24ClN/c1-13-5-6-14(16(18)11-13)12-17(15-7-8-15)9-3-2-4-10-19-17/h5-6,11,15,19H,2-4,7-10,12H2,1H3
InChIKeySRNPQLVOYBRYMQ-UHFFFAOYSA-N
MW277.84 g/mol
LogP4.50
Rot. Bonds3

About 2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane

2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane (PubChem CID 106868498) has the molecular formula C17H24ClN and a molecular weight of 277.84 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane
PubChem CID106868498
Molecular FormulaC17H24ClN
Molecular Weight277.84 g/mol
Exact Mass277.16
IUPAC Name2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane
SMILESCc1ccc(CC2(C3CC3)CCCCCN2)c(Cl)c1
InChIInChI=1S/C17H24ClN/c1-13-5-6-14(16(18)11-13)12-17(15-7-8-15)9-3-2-4-10-19-17/h5-6,11,15,19H,2-4,7-10,12H2,1H3
InChIKeySRNPQLVOYBRYMQ-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chlorophenyl)methyl]-2-cyclopropylpyrrolidine
CID 66468538
2-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropylpyrrolidine
CID 114856133
2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane
CID 79117461
[2-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 106870628
1-[(2-chloro-4-methylphenyl)methyl]cyclopentan-1-ol
CID 106866034
2-[(5-bromo-2-fluorophenyl)methyl]-2-cyclopropylpyrrolidine
CID 66466031
2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106865468
2-cyclopropyl-2-[(3,4-dimethylphenyl)methyl]pyrrolidine
CID 66466946
2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane
CID 79117453
1-[(2-chloro-4-methylphenyl)methyl]-2-methylcyclohexan-1-ol
CID 106866029
1-[(2-chloro-4-methylphenyl)methyl]cyclobutan-1-amine
CID 106870484
[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methanol
CID 106870584

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane (CID 106868498) is 2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane is Cc1ccc(CC2(C3CC3)CCCCCN2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane?
The InChIKey is SRNPQLVOYBRYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN/c1-13-5-6-14(16(18)11-13)12-17(15-7-8-15)9-3-2-4-10-19-17/h5-6,11,15,19H,2-4,7-10,12H2,1H3.
What are the key properties of 2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane?
2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane has a molecular weight of 277.84 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane is sourced from PubChem (CID 106868498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).