2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide

C13H17BrClNO — CID 107984018

IUPAC2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)CC(C)Cl)c1Br
InChIInChI=1S/C13H17BrClNO/c1-8-5-4-6-11(12(8)14)13(17)16-10(3)7-9(2)15/h4-6,9-10H,7H2,1-3H3,(H,16,17)
InChIKeyMSFXBQIRFVEQGD-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.89
Rot. Bonds4

About 2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide

2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide (PubChem CID 107984018) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide
PubChem CID107984018
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)CC(C)Cl)c1Br
InChIInChI=1S/C13H17BrClNO/c1-8-5-4-6-11(12(8)14)13(17)16-10(3)7-9(2)15/h4-6,9-10H,7H2,1-3H3,(H,16,17)
InChIKeyMSFXBQIRFVEQGD-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.89
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

2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
2-bromo-N-[1-(furan-2-yl)propan-2-yl]-3-methylbenzamide
CID 113338814
methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
CID 103852803
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 105342980
2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
CID 107982303
2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
CID 107983962
3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
CID 107981531
2-bromo-N-(1-cyclobutylethyl)-3-methylbenzamide
CID 103855542
N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
CID 114299454
2-bromo-3-methyl-N-(2-methylsulfanylpropyl)benzamide
CID 103855530
2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
CID 107981530

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide (CID 107984018) is 2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)NC(C)CC(C)Cl)c1Br.
What is the InChIKey of 2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide?
The InChIKey is MSFXBQIRFVEQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-8-5-4-6-11(12(8)14)13(17)16-10(3)7-9(2)15/h4-6,9-10H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide?
2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.89, 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-chloropentan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 107984018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).