1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide

C16H22BrFN2O — CID 107592153

IUPAC1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide
SMILESCc1cc(F)c(Br)cc1NC(=O)C1(CN)CCCCCC1
InChIInChI=1S/C16H22BrFN2O/c1-11-8-13(18)12(17)9-14(11)20-15(21)16(10-19)6-4-2-3-5-7-16/h8-9H,2-7,10,19H2,1H3,(H,20,21)
InChIKeyBQOKSCXMLMUZOR-UHFFFAOYSA-N
MW357.27 g/mol
LogP4.13
Rot. Bonds3

About 1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide

1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide (PubChem CID 107592153) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide
PubChem CID107592153
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide
SMILESCc1cc(F)c(Br)cc1NC(=O)C1(CN)CCCCCC1
InChIInChI=1S/C16H22BrFN2O/c1-11-8-13(18)12(17)9-14(11)20-15(21)16(10-19)6-4-2-3-5-7-16/h8-9H,2-7,10,19H2,1H3,(H,20,21)
InChIKeyBQOKSCXMLMUZOR-UHFFFAOYSA-N
XLogP4.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(aminomethyl)-N-(4-bromo-2-methylphenyl)cyclopentane-1-carboxamide
CID 81484278
1-(aminomethyl)-N-(5-fluoro-2-methylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119674013
1-(aminomethyl)-N-(2-bromo-5-fluorophenyl)cycloheptane-1-carboxamide
CID 107625627
N-(5-bromo-4-fluoro-2-methylphenyl)-4-propylpiperidine-4-carboxamide
CID 107592306
1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757222
1-(aminomethyl)-N-(4-bromo-3-fluorophenyl)cycloheptane-1-carboxamide
CID 115444172
1-(aminomethyl)-N-(4-methoxy-2-methylphenyl)cyclohexane-1-carboxamide
CID 62870974
N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 107593436
1-(aminomethyl)-N-(2,4-dibromophenyl)cycloheptane-1-carboxamide
CID 115443809
1-(aminomethyl)-N-(2-bromophenyl)cyclohexane-1-carboxamide
CID 113309812
1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclobutane-1-carboxamide
CID 82756642
1-(aminomethyl)-N-(2,4-dibromo-5-methoxyphenyl)cyclohexane-1-carboxamide
CID 103413985

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide (CID 107592153) is 1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide is Cc1cc(F)c(Br)cc1NC(=O)C1(CN)CCCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide?
The InChIKey is BQOKSCXMLMUZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c1-11-8-13(18)12(17)9-14(11)20-15(21)16(10-19)6-4-2-3-5-7-16/h8-9H,2-7,10,19H2,1H3,(H,20,21).
What are the key properties of 1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide?
1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide has a molecular weight of 357.27 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 107592153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).