2-amino-3-[4-(dibutylamino)phenyl]propanoic acid

C17H28N2O2 — CID 170879560

IUPAC2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
SMILESCCCCN(CCCC)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C17H28N2O2/c1-3-5-11-19(12-6-4-2)15-9-7-14(8-10-15)13-16(18)17(20)21/h7-10,16H,3-6,11-13,18H2,1-2H3,(H,20,21)
InChIKeyLPFVVUWLWPZFHP-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.05
Rot. Bonds10

About 2-amino-3-[4-(dibutylamino)phenyl]propanoic acid

2-amino-3-[4-(dibutylamino)phenyl]propanoic acid (PubChem CID 170879560) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-amino-3-[4-(dibutylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
PubChem CID170879560
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
SMILESCCCCN(CCCC)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C17H28N2O2/c1-3-5-11-19(12-6-4-2)15-9-7-14(8-10-15)13-16(18)17(20)21/h7-10,16H,3-6,11-13,18H2,1-2H3,(H,20,21)
InChIKeyLPFVVUWLWPZFHP-UHFFFAOYSA-N
XLogP3.05
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
CID 54430735
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine
CID 139484362
2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid
CID 170880297
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate
CID 66894906
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
4-(2-aminopropyl)-N-butyl-N-ethylaniline
CID 63786093
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
2-amino-3-phenylpropanoic acid;1-chlorobutane
CID 174528725

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(dibutylamino)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(dibutylamino)phenyl]propanoic acid (CID 170879560) is 2-amino-3-[4-(dibutylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(dibutylamino)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(dibutylamino)phenyl]propanoic acid is CCCCN(CCCC)c1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(dibutylamino)phenyl]propanoic acid?
The InChIKey is LPFVVUWLWPZFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-3-5-11-19(12-6-4-2)15-9-7-14(8-10-15)13-16(18)17(20)21/h7-10,16H,3-6,11-13,18H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-3-[4-(dibutylamino)phenyl]propanoic acid?
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid has a molecular weight of 292.42 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(dibutylamino)phenyl]propanoic acid is sourced from PubChem (CID 170879560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).