3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide

C12H15BrClNO2 — CID 114295158

IUPAC3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)(C)CCl)cc1Br
InChIInChI=1S/C12H15BrClNO2/c1-12(2,7-14)15-11(16)8-4-5-10(17-3)9(13)6-8/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyIQEAKINIOKVSMO-UHFFFAOYSA-N
MW320.61 g/mol
LogP3.20
Rot. Bonds4

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

3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide (PubChem CID 114295158) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is 3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide
PubChem CID114295158
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)(C)CCl)cc1Br
InChIInChI=1S/C12H15BrClNO2/c1-12(2,7-14)15-11(16)8-4-5-10(17-3)9(13)6-8/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyIQEAKINIOKVSMO-UHFFFAOYSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 53.20
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

2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid
CID 79807070
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide
CID 114299525
3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide
CID 64991980
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
N-[3-(aminomethyl)pentan-3-yl]-3-bromo-4-methoxybenzamide;hydrochloride
CID 119571870
3-bromo-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methoxybenzamide
CID 60682140
3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide
CID 106354988
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993
3-bromo-4-methoxy-N'-methylbenzohydrazide
CID 116846856
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzamide
CID 78965757
3-bromo-4-methoxy-N-(2-methoxyethoxy)benzamide
CID 79672966

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide (CID 114295158) is 3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide is COc1ccc(C(=O)NC(C)(C)CCl)cc1Br.
What is the InChIKey of 3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide?
The InChIKey is IQEAKINIOKVSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-12(2,7-14)15-11(16)8-4-5-10(17-3)9(13)6-8/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide?
3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide has a molecular weight of 320.61 g/mol, XLogP of 3.20, 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-chloro-2-methylpropan-2-yl)-4-methoxybenzamide is sourced from PubChem (CID 114295158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).