2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide

C14H20BrNO2 — CID 106260318

IUPAC2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1ccccc1CCNC(=O)C(Br)C(C)C
InChIInChI=1S/C14H20BrNO2/c1-10(2)13(15)14(17)16-9-8-11-6-4-5-7-12(11)18-3/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)
InChIKeyNPHSQHVRMVXHTJ-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.77
Rot. Bonds6

About 2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide

2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide (PubChem CID 106260318) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide
PubChem CID106260318
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1ccccc1CCNC(=O)C(Br)C(C)C
InChIInChI=1S/C14H20BrNO2/c1-10(2)13(15)14(17)16-9-8-11-6-4-5-7-12(11)18-3/h4-7,10,13H,8-9H2,1-3H3,(H,16,17)
InChIKeyNPHSQHVRMVXHTJ-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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-bromo-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 106260338
(2R)-2-amino-N-[2-(2-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119270019
N-[2-(2-methoxyphenyl)ethyl]-4-methylpentanamide
CID 78779677
N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119687194
N-[2-(2-methoxyphenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 44996012
2-amino-N-[2-(2-methoxyphenyl)ethyl]pentanamide
CID 113228128
(2R)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 113363047
N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 15179102
4-amino-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide
CID 113266036
N-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide
CID 112993457
N'-butan-2-yl-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 108983990
N'-(2-methoxyethyl)-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 44996618

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide (CID 106260318) is 2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide is COc1ccccc1CCNC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide?
The InChIKey is NPHSQHVRMVXHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(2)13(15)14(17)16-9-8-11-6-4-5-7-12(11)18-3/h4-7,10,13H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide?
2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide has a molecular weight of 314.22 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 106260318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).