2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid

C13H20N2O3 — CID 115241193

IUPAC2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid
SMILESCCOc1ccc(CNCCC(N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O3/c1-2-18-11-5-3-10(4-6-11)9-15-8-7-12(14)13(16)17/h3-6,12,15H,2,7-9,14H2,1H3,(H,16,17)
InChIKeyABLMRCBDHCEVQV-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.98
Rot. Bonds8

About 2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid

2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid (PubChem CID 115241193) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid
PubChem CID115241193
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid
SMILESCCOc1ccc(CNCCC(N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O3/c1-2-18-11-5-3-10(4-6-11)9-15-8-7-12(14)13(16)17/h3-6,12,15H,2,7-9,14H2,1H3,(H,16,17)
InChIKeyABLMRCBDHCEVQV-UHFFFAOYSA-N
XLogP0.98
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 115240669
2-amino-4-(benzylamino)butanoic acid;2-methylpropane
CID 143664363
4-[(4-ethoxyphenyl)methylamino]butanamide
CID 60863018
(2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid
CID 166106849
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
N-[(4-ethoxyphenyl)methyl]-4-methylpentan-1-amine
CID 60744254
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
3-[(4-ethoxyphenyl)methylamino]propan-1-ol
CID 7991761
1-(4-ethoxyphenyl)-N-[(4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 170995213
2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid
CID 142267694
N-[(4-ethoxyphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 113405276
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid (CID 115241193) is 2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid is CCOc1ccc(CNCCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid?
The InChIKey is ABLMRCBDHCEVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-18-11-5-3-10(4-6-11)9-15-8-7-12(14)13(16)17/h3-6,12,15H,2,7-9,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid?
2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 115241193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).