3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide

C11H13BrClNO2 — CID 114299525

IUPAC3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)CCl)cc1Br
InChIInChI=1S/C11H13BrClNO2/c1-7(6-13)14-11(15)8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyKCCWNBOBHIIMGU-UHFFFAOYSA-N
MW306.59 g/mol
LogP2.81
Rot. Bonds4

About 3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide

3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide (PubChem CID 114299525) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is 3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide
PubChem CID114299525
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Name3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)CCl)cc1Br
InChIInChI=1S/C11H13BrClNO2/c1-7(6-13)14-11(15)8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyKCCWNBOBHIIMGU-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide
CID 106354988
3-bromo-4-chloro-N-(1-chloropropan-2-yl)benzamide
CID 107993829
methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate
CID 47337375
3-bromo-N-(3-ethylpentan-2-yl)-4-methoxybenzamide
CID 63837987
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide
CID 114389789
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
3-bromo-N-[1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 60661014
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
3-bromo-4-methoxy-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 60776178
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide (CID 114299525) is 3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide is COc1ccc(C(=O)NC(C)CCl)cc1Br.
What is the InChIKey of 3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide?
The InChIKey is KCCWNBOBHIIMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-7(6-13)14-11(15)8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide?
3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide has a molecular weight of 306.59 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide is sourced from PubChem (CID 114299525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).