2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide

C14H18Br2ClNO — CID 114018643

IUPAC2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCCl)C(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C14H18Br2ClNO/c1-3-11(4-2)18(8-7-17)14(19)12-6-5-10(15)9-13(12)16/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyKXJIVIBCFGVPMQ-UHFFFAOYSA-N
MW411.57 g/mol
LogP5.08
Rot. Bonds6

About 2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide

2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide (PubChem CID 114018643) has the molecular formula C14H18Br2ClNO and a molecular weight of 411.57 g/mol. Its IUPAC name is 2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
PubChem CID114018643
Molecular FormulaC14H18Br2ClNO
Molecular Weight411.57 g/mol
Exact Mass408.94
IUPAC Name2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCCl)C(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C14H18Br2ClNO/c1-3-11(4-2)18(8-7-17)14(19)12-6-5-10(15)9-13(12)16/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyKXJIVIBCFGVPMQ-UHFFFAOYSA-N
XLogP5.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-butan-2-yl-N-ethylbenzamide
CID 107951577
2,4-dibromo-N-propan-2-yl-N-propylbenzamide
CID 107951573
2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 63395991
2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
CID 107937793
3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide
CID 55188004
2,4-dibromo-N-butan-2-yl-N-methylbenzamide
CID 103883121
N-(2-chloroethyl)-2-fluoro-N-pentan-3-ylbenzamide
CID 55185541
3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide
CID 63398339
2,4-dibromo-N-[2-(2-chloroethoxy)ethyl]-N-ethylbenzamide
CID 114263894
2,4-dibromo-N-methyl-N-(2-methylbutyl)benzamide
CID 103882827
2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 114371576
N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide
CID 114039291

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide?
The IUPAC name of 2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide (CID 114018643) is 2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide.
What is the SMILES notation for 2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide?
The canonical SMILES for 2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide is CCC(CC)N(CCCl)C(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide?
The InChIKey is KXJIVIBCFGVPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2ClNO/c1-3-11(4-2)18(8-7-17)14(19)12-6-5-10(15)9-13(12)16/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide?
2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide has a molecular weight of 411.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide is sourced from PubChem (CID 114018643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).