3-amino-2-(anilinomethyl)butanoic acid

C11H16N2O2 — CID 22626953

IUPAC3-amino-2-(anilinomethyl)butanoic acid
SMILESCC(N)C(CNc1ccccc1)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-8(12)10(11(14)15)7-13-9-5-3-2-4-6-9/h2-6,8,10,13H,7,12H2,1H3,(H,14,15)
InChIKeyTWRMAYZNBZXFKT-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.15
Rot. Bonds5

About 3-amino-2-(anilinomethyl)butanoic acid

3-amino-2-(anilinomethyl)butanoic acid (PubChem CID 22626953) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-amino-2-(anilinomethyl)butanoic acid.

Molecular Properties

Compound Name3-amino-2-(anilinomethyl)butanoic acid
PubChem CID22626953
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-amino-2-(anilinomethyl)butanoic acid
SMILESCC(N)C(CNc1ccccc1)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-8(12)10(11(14)15)7-13-9-5-3-2-4-6-9/h2-6,8,10,13H,7,12H2,1H3,(H,14,15)
InChIKeyTWRMAYZNBZXFKT-UHFFFAOYSA-N
XLogP1.15
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-1-N-phenylbutane-1,2-diamine
CID 89354678
1-amino-2-anilinoethanol
CID 54286676
2-methyl-3-(4-phenylanilino)propanoic acid
CID 62253496
3-anilino-2-methyl-1-phenylpropan-1-one
CID 13467340
N-(2-methylsulfonylpropyl)aniline
CID 104519124
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
(2S)-2-amino-3-methylbutanoic acid;N-propylaniline
CID 67669423
N-[(2R)-1-anilinopropan-2-yl]-2,2,2-trifluoroacetamide
CID 57280852
1-anilino-3,3-dimethylbutan-2-ol
CID 10607819
3-anilino-2-methylpropanethioamide
CID 82075999
2-amino-3-(4-propan-2-ylanilino)propanoic acid
CID 103233337
N-(2-bromopropyl)aniline
CID 13183607

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(anilinomethyl)butanoic acid?
The IUPAC name of 3-amino-2-(anilinomethyl)butanoic acid (CID 22626953) is 3-amino-2-(anilinomethyl)butanoic acid.
What is the SMILES notation for 3-amino-2-(anilinomethyl)butanoic acid?
The canonical SMILES for 3-amino-2-(anilinomethyl)butanoic acid is CC(N)C(CNc1ccccc1)C(=O)O.
What is the InChIKey of 3-amino-2-(anilinomethyl)butanoic acid?
The InChIKey is TWRMAYZNBZXFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8(12)10(11(14)15)7-13-9-5-3-2-4-6-9/h2-6,8,10,13H,7,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-(anilinomethyl)butanoic acid?
3-amino-2-(anilinomethyl)butanoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(anilinomethyl)butanoic acid is sourced from PubChem (CID 22626953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).