3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide

C15H21BrClNO2 — CID 63398339

IUPAC3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCCl)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H21BrClNO2/c1-4-12(5-2)18(9-8-17)15(19)11-6-7-14(20-3)13(16)10-11/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyRQELDMFIPXHXGT-UHFFFAOYSA-N
MW362.70 g/mol
LogP4.33
Rot. Bonds7

About 3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide

3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide (PubChem CID 63398339) has the molecular formula C15H21BrClNO2 and a molecular weight of 362.70 g/mol. Its IUPAC name is 3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide
PubChem CID63398339
Molecular FormulaC15H21BrClNO2
Molecular Weight362.70 g/mol
Exact Mass361.04
IUPAC Name3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCCl)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H21BrClNO2/c1-4-12(5-2)18(9-8-17)15(19)11-6-7-14(20-3)13(16)10-11/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyRQELDMFIPXHXGT-UHFFFAOYSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 54.33
H-Bond Donors ≤ 50
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-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide
CID 102872904
2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
CID 60829055
3-bromo-N-ethyl-4-methoxy-N-propylbenzamide
CID 60738275
1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone
CID 62035204
ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61021807
2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 114018643
3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide
CID 55188004
N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide
CID 63398302
3-bromo-N-butyl-N-ethyl-4-methoxybenzamide
CID 60667723
3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-propan-2-ylbenzamide
CID 54942821
3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide
CID 107993605

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide?
The IUPAC name of 3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide (CID 63398339) is 3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide?
The canonical SMILES for 3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide is CCC(CC)N(CCCl)C(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide?
The InChIKey is RQELDMFIPXHXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2/c1-4-12(5-2)18(9-8-17)15(19)11-6-7-14(20-3)13(16)10-11/h6-7,10,12H,4-5,8-9H2,1-3H3.
What are the key properties of 3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide?
3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide has a molecular weight of 362.70 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide is sourced from PubChem (CID 63398339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).