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

C14H21ClN2O2 — CID 59189683

IUPAC3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
SMILESCCCN(CCCl)c1ccc(C(N)CC(=O)O)cc1
InChIInChI=1S/C14H21ClN2O2/c1-2-8-17(9-7-15)12-5-3-11(4-6-12)13(16)10-14(18)19/h3-6,13H,2,7-10,16H2,1H3,(H,18,19)
InChIKeyZEVZLRYJOZXXTL-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.62
Rot. Bonds8

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

3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid (PubChem CID 59189683) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
PubChem CID59189683
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
SMILESCCCN(CCCl)c1ccc(C(N)CC(=O)O)cc1
InChIInChI=1S/C14H21ClN2O2/c1-2-8-17(9-7-15)12-5-3-11(4-6-12)13(16)10-14(18)19/h3-6,13H,2,7-10,16H2,1H3,(H,18,19)
InChIKeyZEVZLRYJOZXXTL-UHFFFAOYSA-N
XLogP2.62
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
CID 170364791
(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 98117520
3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane
CID 145252014
(1S,2S)-1,2-bis[4-(dipropylamino)phenyl]ethane-1,2-diamine
CID 67291446
(3R)-3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
CID 126511033
(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
2-chloroethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 3024105
2-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid
CID 162720097
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
3-amino-3-(4-carbamoylphenyl)propanoic acid
CID 84675902
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid (CID 59189683) is 3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid is CCCN(CCCl)c1ccc(C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid?
The InChIKey is ZEVZLRYJOZXXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-2-8-17(9-7-15)12-5-3-11(4-6-12)13(16)10-14(18)19/h3-6,13H,2,7-10,16H2,1H3,(H,18,19).
What are the key properties of 3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid?
3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid has a molecular weight of 284.79 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 59189683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).