3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid

C14H21NO2 — CID 61171891

IUPAC3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
SMILESCc1cccc(CCC(C)NCCC(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-11-4-3-5-13(10-11)7-6-12(2)15-9-8-14(16)17/h3-5,10,12,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyOYMIHNOTVJXUMH-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.38
Rot. Bonds7

About 3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid

3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid (PubChem CID 61171891) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
PubChem CID61171891
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
SMILESCc1cccc(CCC(C)NCCC(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-11-4-3-5-13(10-11)7-6-12(2)15-9-8-14(16)17/h3-5,10,12,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyOYMIHNOTVJXUMH-UHFFFAOYSA-N
XLogP2.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
4-(3-methylphenyl)-N-(3-phenylpropyl)butan-2-amine
CID 63420680
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
N-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]acetamide
CID 61171893
N-cyclopropyl-4-[4-(3-methylphenyl)butan-2-ylamino]butanamide
CID 79377026
2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide
CID 61169942
4-(3-methylphenyl)-N-(2-methylprop-2-enyl)butan-2-amine
CID 114615744
2,2-dimethyl-3-[4-(3-methylphenyl)butan-2-ylamino]propanamide
CID 103917148
N-[3-[4-(3-methylphenyl)butan-2-ylamino]propyl]methanesulfonamide
CID 103776608
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
N-[(2-ethylphenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 64680088
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid?
The IUPAC name of 3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid (CID 61171891) is 3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid is Cc1cccc(CCC(C)NCCC(=O)O)c1.
What is the InChIKey of 3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid?
The InChIKey is OYMIHNOTVJXUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-4-3-5-13(10-11)7-6-12(2)15-9-8-14(16)17/h3-5,10,12,15H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid?
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid is sourced from PubChem (CID 61171891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).