3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid

C12H17FN2O2 — CID 115241834

IUPAC3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid
SMILESNC(CNCCc1cccc(F)c1)CC(=O)O
InChIInChI=1S/C12H17FN2O2/c13-10-3-1-2-9(6-10)4-5-15-8-11(14)7-12(16)17/h1-3,6,11,15H,4-5,7-8,14H2,(H,16,17)
InChIKeyDMYMATHXOORRBD-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.76
Rot. Bonds7

About 3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid

3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid (PubChem CID 115241834) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid
PubChem CID115241834
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid
SMILESNC(CNCCc1cccc(F)c1)CC(=O)O
InChIInChI=1S/C12H17FN2O2/c13-10-3-1-2-9(6-10)4-5-15-8-11(14)7-12(16)17/h1-3,6,11,15H,4-5,7-8,14H2,(H,16,17)
InChIKeyDMYMATHXOORRBD-UHFFFAOYSA-N
XLogP0.76
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate
CID 115253437
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202786
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylbutanamide
CID 43566282
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
N-[2-[2-(3-fluorophenyl)ethylamino]ethyl]acetamide
CID 103605841
1-(2,5-difluorophenyl)-2-[2-(3-fluorophenyl)ethylamino]ethanol
CID 60908570
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119273296
methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate
CID 103239072
2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
CID 99784116
2-amino-N-[2-(3-fluorophenyl)ethyl]-4-methylpentanamide
CID 43566283

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid?
The IUPAC name of 3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid (CID 115241834) is 3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid is NC(CNCCc1cccc(F)c1)CC(=O)O.
What is the InChIKey of 3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid?
The InChIKey is DMYMATHXOORRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c13-10-3-1-2-9(6-10)4-5-15-8-11(14)7-12(16)17/h1-3,6,11,15H,4-5,7-8,14H2,(H,16,17).
What are the key properties of 3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid?
3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid has a molecular weight of 240.28 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid is sourced from PubChem (CID 115241834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).