3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide

C14H19BrClNO2 — CID 106354988

IUPAC3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CCCl)C(C)C)cc1Br
InChIInChI=1S/C14H19BrClNO2/c1-9(2)12(6-7-16)17-14(18)10-4-5-13(19-3)11(15)8-10/h4-5,8-9,12H,6-7H2,1-3H3,(H,17,18)
InChIKeyAMLFMNDXYVECAT-UHFFFAOYSA-N
MW348.67 g/mol
LogP3.84
Rot. Bonds6

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

3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide (PubChem CID 106354988) has the molecular formula C14H19BrClNO2 and a molecular weight of 348.67 g/mol. Its IUPAC name is 3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide
PubChem CID106354988
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC Name3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CCCl)C(C)C)cc1Br
InChIInChI=1S/C14H19BrClNO2/c1-9(2)12(6-7-16)17-14(18)10-4-5-13(19-3)11(15)8-10/h4-5,8-9,12H,6-7H2,1-3H3,(H,17,18)
InChIKeyAMLFMNDXYVECAT-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 53.84
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-chloropropan-2-yl)-4-methoxybenzamide
CID 114299525
N-(1-chloro-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 114177722
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide
CID 106354668
methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate
CID 47337375
3-bromo-N-(3-ethylpentan-2-yl)-4-methoxybenzamide
CID 63837987
N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
CID 113275998
2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085672
3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide
CID 114389789
3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide
CID 114295158
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114005012
(2S)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004862

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide (CID 106354988) is 3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide is COc1ccc(C(=O)NC(CCCl)C(C)C)cc1Br.
What is the InChIKey of 3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide?
The InChIKey is AMLFMNDXYVECAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2/c1-9(2)12(6-7-16)17-14(18)10-4-5-13(19-3)11(15)8-10/h4-5,8-9,12H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide?
3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide has a molecular weight of 348.67 g/mol, XLogP of 3.84, 6 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-4-methylpentan-3-yl)-4-methoxybenzamide is sourced from PubChem (CID 106354988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).