2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide

C13H16Br2ClNO — CID 114025198

IUPAC2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCBr)C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H16Br2ClNO/c1-9(2)17(7-3-6-14)13(18)11-5-4-10(16)8-12(11)15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyZTMZPTWQZDZFQW-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.74
Rot. Bonds5

About 2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide

2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide (PubChem CID 114025198) has the molecular formula C13H16Br2ClNO and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide
PubChem CID114025198
Molecular FormulaC13H16Br2ClNO
Molecular Weight397.54 g/mol
Exact Mass394.93
IUPAC Name2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCBr)C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H16Br2ClNO/c1-9(2)17(7-3-6-14)13(18)11-5-4-10(16)8-12(11)15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyZTMZPTWQZDZFQW-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.74
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

4-bromo-N-(3-bromopropyl)-2-methyl-N-propan-2-ylbenzamide
CID 80661501
N-(2-bromoethyl)-4-chloro-2-hydroxy-N-propan-2-ylbenzamide
CID 80666528
5-bromo-N-(3-bromopropyl)-2-methyl-N-propan-2-ylbenzamide
CID 80661582
N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide
CID 80662095
2-bromo-4-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61038650
4-bromo-N-(3-bromopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107333532
2,4-dibromo-N-propan-2-yl-N-propylbenzamide
CID 107951573
2-bromo-N-(3-bromopropyl)-3-methyl-N-propan-2-ylbenzamide
CID 107983921
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
2-bromo-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82951741
N-(2-bromoethyl)-2,4-difluoro-N-propan-2-ylbenzamide
CID 80665263
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide?
The IUPAC name of 2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide (CID 114025198) is 2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide is CC(C)N(CCCBr)C(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide?
The InChIKey is ZTMZPTWQZDZFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2ClNO/c1-9(2)17(7-3-6-14)13(18)11-5-4-10(16)8-12(11)15/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide?
2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide has a molecular weight of 397.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 114025198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).