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

C12H15BrClNO — CID 107984013

IUPAC2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)CCCl)c1Br
InChIInChI=1S/C12H15BrClNO/c1-8-4-3-5-10(11(8)13)12(16)15-9(2)6-7-14/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyONGHFNNAIVLYPH-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.50
Rot. Bonds4

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

2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide (PubChem CID 107984013) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
PubChem CID107984013
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)CCCl)c1Br
InChIInChI=1S/C12H15BrClNO/c1-8-4-3-5-10(11(8)13)12(16)15-9(2)6-7-14/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyONGHFNNAIVLYPH-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.50
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-chloropentan-2-yl)-3-methylbenzamide
CID 107984018
2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 83178225
2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide
CID 107983971
2-bromo-N-[1-(furan-2-yl)propan-2-yl]-3-methylbenzamide
CID 113338814
2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
CID 107983962
2-bromo-N-(4-chlorobutan-2-yl)furan-3-carboxamide
CID 106856184
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488
N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
CID 114299454
N-(4-chlorobutan-2-yl)-2-ethylbenzamide
CID 83179695
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 105342980
2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
CID 107982303
3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
CID 107981531

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide (CID 107984013) is 2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)NC(C)CCCl)c1Br.
What is the InChIKey of 2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide?
The InChIKey is ONGHFNNAIVLYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-8-4-3-5-10(11(8)13)12(16)15-9(2)6-7-14/h3-5,9H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide?
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide has a molecular weight of 304.62 g/mol, XLogP of 3.50, 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-chlorobutan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 107984013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).