3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide

C14H21BrN2O2 — CID 115155049

IUPAC3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1ccc(CCNC(=O)CC(C)(C)N)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-14(2,16)9-13(18)17-7-6-10-4-5-12(19-3)11(15)8-10/h4-5,8H,6-7,9,16H2,1-3H3,(H,17,18)
InChIKeyDRURUCRXDKAANT-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.24
Rot. Bonds6

About 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide

3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide (PubChem CID 115155049) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
PubChem CID115155049
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1ccc(CCNC(=O)CC(C)(C)N)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-14(2,16)9-13(18)17-7-6-10-4-5-12(19-3)11(15)8-10/h4-5,8H,6-7,9,16H2,1-3H3,(H,17,18)
InChIKeyDRURUCRXDKAANT-UHFFFAOYSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 115178909
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide
CID 115173251
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158303
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
CID 3781568
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 64677982
2-[2-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 115133534
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide
CID 11717373
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 3669367
(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107834076

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide (CID 115155049) is 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide is COc1ccc(CCNC(=O)CC(C)(C)N)cc1Br.
What is the InChIKey of 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide?
The InChIKey is DRURUCRXDKAANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-14(2,16)9-13(18)17-7-6-10-4-5-12(19-3)11(15)8-10/h4-5,8H,6-7,9,16H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide?
3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide has a molecular weight of 329.24 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 115155049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).