4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid

C15H22BrNO2 — CID 115220974

IUPAC4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid
SMILESCC(CCNCC(C)(C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H22BrNO2/c1-11(14(18)19)7-8-17-10-15(2,3)12-5-4-6-13(16)9-12/h4-6,9,11,17H,7-8,10H2,1-3H3,(H,18,19)
InChIKeySOOTXHMQXQEZTH-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.43
Rot. Bonds7

About 4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid

4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid (PubChem CID 115220974) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid
PubChem CID115220974
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid
SMILESCC(CCNCC(C)(C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H22BrNO2/c1-11(14(18)19)7-8-17-10-15(2,3)12-5-4-6-13(16)9-12/h4-6,9,11,17H,7-8,10H2,1-3H3,(H,18,19)
InChIKeySOOTXHMQXQEZTH-UHFFFAOYSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid
CID 115218396
2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115220963
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164417
2-(3-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263709
(2S)-2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3,3-dimethylbutanamide
CID 119767554
1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
CID 115193202
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180213
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide
CID 115162745
2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
CID 115053064
2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid
CID 83042660

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid (CID 115220974) is 4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid is CC(CCNCC(C)(C)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid?
The InChIKey is SOOTXHMQXQEZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(14(18)19)7-8-17-10-15(2,3)12-5-4-6-13(16)9-12/h4-6,9,11,17H,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid?
4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid has a molecular weight of 328.25 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 115220974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).