N-(4-bromopentyl)-4-chloro-2-methylbenzamide

C13H17BrClNO — CID 106131582

IUPACN-(4-bromopentyl)-4-chloro-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)NCCCC(C)Br
InChIInChI=1S/C13H17BrClNO/c1-9-8-11(15)5-6-12(9)13(17)16-7-3-4-10(2)14/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyXWVDBCMZPFLKDK-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.94
Rot. Bonds5

About N-(4-bromopentyl)-4-chloro-2-methylbenzamide

N-(4-bromopentyl)-4-chloro-2-methylbenzamide (PubChem CID 106131582) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-(4-bromopentyl)-4-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-4-chloro-2-methylbenzamide
PubChem CID106131582
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-(4-bromopentyl)-4-chloro-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)NCCCC(C)Br
InChIInChI=1S/C13H17BrClNO/c1-9-8-11(15)5-6-12(9)13(17)16-7-3-4-10(2)14/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyXWVDBCMZPFLKDK-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
5-chloro-N-(5-hydroxy-4-methylpentyl)-2-methylbenzamide
CID 103861766
2,4-dichloro-N-(4-methylpentyl)benzamide
CID 3288141
4-bromo-N-(3-bromobutyl)-2-methylbenzamide
CID 114312653
4-bromo-N-(4-chloropentyl)-2-methylbenzamide
CID 106129866
N-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549
2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862023
4-bromo-N-(4-bromopentyl)-3-chlorobenzamide
CID 106130615
2,4-dichloro-N-(5-chloro-4-methylpentyl)benzamide
CID 106157104
N-(4-bromopentyl)-2,6-difluorobenzamide
CID 106130576
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
CID 104682759

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-4-chloro-2-methylbenzamide?
The IUPAC name of N-(4-bromopentyl)-4-chloro-2-methylbenzamide (CID 106131582) is N-(4-bromopentyl)-4-chloro-2-methylbenzamide.
What is the SMILES notation for N-(4-bromopentyl)-4-chloro-2-methylbenzamide?
The canonical SMILES for N-(4-bromopentyl)-4-chloro-2-methylbenzamide is Cc1cc(Cl)ccc1C(=O)NCCCC(C)Br.
What is the InChIKey of N-(4-bromopentyl)-4-chloro-2-methylbenzamide?
The InChIKey is XWVDBCMZPFLKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9-8-11(15)5-6-12(9)13(17)16-7-3-4-10(2)14/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of N-(4-bromopentyl)-4-chloro-2-methylbenzamide?
N-(4-bromopentyl)-4-chloro-2-methylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentyl)-4-chloro-2-methylbenzamide is sourced from PubChem (CID 106131582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).