2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide

C16H22BrNO2 — CID 81003216

IUPAC2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCC2(O)CCCCCC2)c1
InChIInChI=1S/C16H22BrNO2/c1-12-6-7-14(17)13(10-12)15(19)18-11-16(20)8-4-2-3-5-9-16/h6-7,10,20H,2-5,8-9,11H2,1H3,(H,18,19)
InChIKeyJRPGYDHZJHFQTN-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.57
Rot. Bonds3

About 2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide

2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide (PubChem CID 81003216) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide
PubChem CID81003216
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCC2(O)CCCCCC2)c1
InChIInChI=1S/C16H22BrNO2/c1-12-6-7-14(17)13(10-12)15(19)18-11-16(20)8-4-2-3-5-9-16/h6-7,10,20H,2-5,8-9,11H2,1H3,(H,18,19)
InChIKeyJRPGYDHZJHFQTN-UHFFFAOYSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(1-hydroxycyclopentyl)methyl]-5-methylbenzamide
CID 65106081
2,5-dibromo-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 114372464
2-bromo-5-chloro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 103712029
5-amino-2-bromo-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 65104033
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-4-methylbenzamide
CID 106509758
2-bromo-5-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide
CID 107299419
N-[(1-hydroxycyclobutyl)methyl]-2,4-dimethylbenzamide
CID 111445481
2-bromo-5-methyl-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103773778
2,4-dibromo-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 103883040
2-bromo-5-methyl-N-(1-methylcyclohexyl)benzamide
CID 80972166
3-bromo-2-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 106548037
N-[(1-hydroxycyclohexyl)methyl]-3-methylbenzamide
CID 64868051

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide?
The IUPAC name of 2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide (CID 81003216) is 2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCC2(O)CCCCCC2)c1.
What is the InChIKey of 2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide?
The InChIKey is JRPGYDHZJHFQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-12-6-7-14(17)13(10-12)15(19)18-11-16(20)8-4-2-3-5-9-16/h6-7,10,20H,2-5,8-9,11H2,1H3,(H,18,19).
What are the key properties of 2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide?
2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide has a molecular weight of 340.26 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide is sourced from PubChem (CID 81003216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).