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

C13H17BrClNO — CID 80662095

IUPACN-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCBr)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17BrClNO/c1-10(2)16(8-4-7-14)13(17)11-5-3-6-12(15)9-11/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyZJSNMEJLMFNITR-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.98
Rot. Bonds5

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

N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide (PubChem CID 80662095) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide
PubChem CID80662095
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCBr)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17BrClNO/c1-10(2)16(8-4-7-14)13(17)11-5-3-6-12(15)9-11/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyZJSNMEJLMFNITR-UHFFFAOYSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.98
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

N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 80661580
2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide
CID 114025198
N-(2-bromoethyl)-3-chloro-N-ethylbenzamide
CID 80661039
N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 80662779
N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide
CID 82879335
N-(3-chloropropyl)-N-propan-2-yl-3-propan-2-yloxybenzamide
CID 63390738
3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680513
2-bromo-N-(3-bromopropyl)-3-methyl-N-propan-2-ylbenzamide
CID 107983921
N-(3-chloropropyl)-3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 63390814
4-bromobutyl 3-chlorobenzoate
CID 12029497
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzamide
CID 55185882
1-(3-chlorophenyl)-2-[3-hydroxypropyl(propan-2-yl)amino]ethanone
CID 62029774

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide (CID 80662095) is N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide is CC(C)N(CCCBr)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide?
The InChIKey is ZJSNMEJLMFNITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-10(2)16(8-4-7-14)13(17)11-5-3-6-12(15)9-11/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide?
N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 80662095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).