2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide

C14H20BrNO2 — CID 62855577

IUPAC2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide
SMILESCCC(Br)C(=O)NC(CC)c1ccccc1OC
InChIInChI=1S/C14H20BrNO2/c1-4-11(15)14(17)16-12(5-2)10-8-6-7-9-13(10)18-3/h6-9,11-12H,4-5H2,1-3H3,(H,16,17)
InChIKeyBVTFXGXOGWQJMS-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.44
Rot. Bonds6

About 2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide

2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide (PubChem CID 62855577) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide
PubChem CID62855577
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide
SMILESCCC(Br)C(=O)NC(CC)c1ccccc1OC
InChIInChI=1S/C14H20BrNO2/c1-4-11(15)14(17)16-12(5-2)10-8-6-7-9-13(10)18-3/h6-9,11-12H,4-5H2,1-3H3,(H,16,17)
InChIKeyBVTFXGXOGWQJMS-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.44
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

(2R)-2-amino-N-[1-(2-methoxyphenyl)propyl]-3,3-dimethylbutanamide
CID 103928736
(2S)-2-bromo-N-(2-methoxyphenyl)butanamide
CID 40932699
2-chloro-N-[(1S)-1-(2-methoxyphenyl)propyl]benzamide
CID 38839315
4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992983
(1S)-1-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)propyl]propan-1-amine
CID 102356404
2-bromo-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 106260338
2-(ethylamino)-N-[1-(2-methoxyphenyl)propyl]-2-methylpropanamide
CID 62833066
N-[(1R)-1-(2-methoxyphenyl)propyl]-1H-indazole-3-carboxamide
CID 38836920
methyl 2-[1-(2-methoxyphenyl)propylamino]-2-methylpropanoate
CID 43787124
3-[1-(2-methoxyphenyl)propylamino]propanoic acid
CID 43774787
1-[(1R)-1-(2-methoxyphenyl)propyl]-3-(1,3-thiazol-2-yl)urea
CID 51944210
N-[(1R)-1-(2-methoxyphenyl)propyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 94180156

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide?
The IUPAC name of 2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide (CID 62855577) is 2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide.
What is the SMILES notation for 2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide?
The canonical SMILES for 2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide is CCC(Br)C(=O)NC(CC)c1ccccc1OC.
What is the InChIKey of 2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide?
The InChIKey is BVTFXGXOGWQJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-11(15)14(17)16-12(5-2)10-8-6-7-9-13(10)18-3/h6-9,11-12H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide?
2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide has a molecular weight of 314.22 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide is sourced from PubChem (CID 62855577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).