N-(azepan-3-yl)-5-bromo-2-methylbenzamide

C14H19BrN2O — CID 65311485

IUPACN-(azepan-3-yl)-5-bromo-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC1CCCCNC1
InChIInChI=1S/C14H19BrN2O/c1-10-5-6-11(15)8-13(10)14(18)17-12-4-2-3-7-16-9-12/h5-6,8,12,16H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyOEYPXJPLJCPGGU-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.63
Rot. Bonds2

About N-(azepan-3-yl)-5-bromo-2-methylbenzamide

N-(azepan-3-yl)-5-bromo-2-methylbenzamide (PubChem CID 65311485) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is N-(azepan-3-yl)-5-bromo-2-methylbenzamide.

Molecular Properties

Compound NameN-(azepan-3-yl)-5-bromo-2-methylbenzamide
PubChem CID65311485
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC NameN-(azepan-3-yl)-5-bromo-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC1CCCCNC1
InChIInChI=1S/C14H19BrN2O/c1-10-5-6-11(15)8-13(10)14(18)17-12-4-2-3-7-16-9-12/h5-6,8,12,16H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyOEYPXJPLJCPGGU-UHFFFAOYSA-N
XLogP2.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 65312004
5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide
CID 104956752
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5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
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CID 113436694
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CID 91646526

Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-5-bromo-2-methylbenzamide?
The IUPAC name of N-(azepan-3-yl)-5-bromo-2-methylbenzamide (CID 65311485) is N-(azepan-3-yl)-5-bromo-2-methylbenzamide.
What is the SMILES notation for N-(azepan-3-yl)-5-bromo-2-methylbenzamide?
The canonical SMILES for N-(azepan-3-yl)-5-bromo-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NC1CCCCNC1.
What is the InChIKey of N-(azepan-3-yl)-5-bromo-2-methylbenzamide?
The InChIKey is OEYPXJPLJCPGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-5-6-11(15)8-13(10)14(18)17-12-4-2-3-7-16-9-12/h5-6,8,12,16H,2-4,7,9H2,1H3,(H,17,18).
What are the key properties of N-(azepan-3-yl)-5-bromo-2-methylbenzamide?
N-(azepan-3-yl)-5-bromo-2-methylbenzamide has a molecular weight of 311.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-3-yl)-5-bromo-2-methylbenzamide is sourced from PubChem (CID 65311485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).