1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide

C16H22BrFN2O — CID 115443918

IUPAC1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide
SMILESNCC1(C(=O)NCc2cc(F)ccc2Br)CCCCCC1
InChIInChI=1S/C16H22BrFN2O/c17-14-6-5-13(18)9-12(14)10-20-15(21)16(11-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11,19H2,(H,20,21)
InChIKeyDSDVEXSOBZTHKK-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.50
Rot. Bonds4

About 1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide

1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide (PubChem CID 115443918) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide
PubChem CID115443918
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide
SMILESNCC1(C(=O)NCc2cc(F)ccc2Br)CCCCCC1
InChIInChI=1S/C16H22BrFN2O/c17-14-6-5-13(18)9-12(14)10-20-15(21)16(11-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11,19H2,(H,20,21)
InChIKeyDSDVEXSOBZTHKK-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(aminomethyl)-N-(2-bromo-5-fluorophenyl)cycloheptane-1-carboxamide
CID 107625627
1-(aminomethyl)-N-[(2-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119707366
4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 120926389
1-acetamido-N-[(2-bromo-5-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 55981867
1-(aminomethyl)-N-[(2-bromophenyl)methyl]cyclobutane-1-carboxamide
CID 113311677
1-[2-[(2-bromo-5-fluorophenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 61016742
1-(aminomethyl)-N-[(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 115182668
N-[(2-bromo-5-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxamide
CID 55898827
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 55900607
1-(aminomethyl)-N-(4-bromo-3-fluorophenyl)cycloheptane-1-carboxamide
CID 115444172
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80587002
1-amino-N-[(2,4-difluorophenyl)methyl]cyclohexane-1-carboxamide
CID 62228717

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide (CID 115443918) is 1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide is NCC1(C(=O)NCc2cc(F)ccc2Br)CCCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide?
The InChIKey is DSDVEXSOBZTHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c17-14-6-5-13(18)9-12(14)10-20-15(21)16(11-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11,19H2,(H,20,21).
What are the key properties of 1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide?
1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide has a molecular weight of 357.27 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 115443918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).