2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide

C16H15BrClNO — CID 107983954

IUPAC2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(CCCl)cc2)c1Br
InChIInChI=1S/C16H15BrClNO/c1-11-3-2-4-14(15(11)17)16(20)19-13-7-5-12(6-8-13)9-10-18/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyPJMQOMXLUGXZOX-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.79
Rot. Bonds4

About 2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide

2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide (PubChem CID 107983954) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide
PubChem CID107983954
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(CCCl)cc2)c1Br
InChIInChI=1S/C16H15BrClNO/c1-11-3-2-4-14(15(11)17)16(20)19-13-7-5-12(6-8-13)9-10-18/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyPJMQOMXLUGXZOX-UHFFFAOYSA-N
XLogP4.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide
CID 114299174
2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide
CID 106856118
2-bromo-3-methyl-N-pyridin-4-ylbenzamide
CID 103852962
2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide
CID 107982420
2-bromo-3-methyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 103853348
2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide
CID 114024071
N-[4-(2-hydroxyethyl)phenyl]-2,3-dimethylbenzamide
CID 61222500
2-hydroxy-N-[4-(2-hydroxyethyl)phenyl]-3-methylbenzamide
CID 61223601
2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide
CID 107984081
N-[4-(2-aminoethyl)phenyl]-2-methylbenzamide
CID 28754496
2-bromo-N-(3,5-dichloro-4-fluorophenyl)-3-methylbenzamide
CID 107982641
2-bromo-N-[3-(ethylaminomethyl)phenyl]-3-methylbenzamide
CID 107983060

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide (CID 107983954) is 2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(CCCl)cc2)c1Br.
What is the InChIKey of 2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide?
The InChIKey is PJMQOMXLUGXZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-11-3-2-4-14(15(11)17)16(20)19-13-7-5-12(6-8-13)9-10-18/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide?
2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide has a molecular weight of 352.66 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 107983954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).