3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid

C15H23NO2 — CID 117042175

IUPAC3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid
SMILESCC(C)c1ccc(CN(C)C(C)CC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-11(2)14-7-5-13(6-8-14)10-16(4)12(3)9-15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)
InChIKeyAVCJFICLZIRSCC-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.11
Rot. Bonds6

About 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid

3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid (PubChem CID 117042175) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid
PubChem CID117042175
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid
SMILESCC(C)c1ccc(CN(C)C(C)CC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-11(2)14-7-5-13(6-8-14)10-16(4)12(3)9-15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)
InChIKeyAVCJFICLZIRSCC-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-methyl-2-N-[(4-propan-2-ylphenyl)methyl]propane-1,2-diamine;hydrochloride
CID 119924728
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231087
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 60631160
2-[propan-2-yl-[(4-propan-2-ylphenyl)methyl]amino]acetic acid
CID 39352014
2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
CID 105345697
3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
CID 82543013
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342
1-(bromomethyl)-4-propan-2-ylbenzene;propanoic acid
CID 175500181
1,3-dimethyl-1-[(4-propan-2-ylphenyl)methyl]urea
CID 47127099
3-amino-4-methyl-5-(4-propan-2-ylphenyl)pentanoic acid
CID 53417419

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid?
The IUPAC name of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid (CID 117042175) is 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid?
The canonical SMILES for 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid is CC(C)c1ccc(CN(C)C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid?
The InChIKey is AVCJFICLZIRSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(2)14-7-5-13(6-8-14)10-16(4)12(3)9-15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid?
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 117042175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).