3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid

C11H16N2O2 — CID 5158929

IUPAC3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid
SMILESNCc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)
InChIKeyIHQRRZIPLZXOKB-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.71
Rot. Bonds6

About 3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid

3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid (PubChem CID 5158929) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid
PubChem CID5158929
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid
SMILESNCc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)
InChIKeyIHQRRZIPLZXOKB-UHFFFAOYSA-N
XLogP0.71
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid (CID 5158929) is 3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid is NCc1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid?
The InChIKey is IHQRRZIPLZXOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15).
What are the key properties of 3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid?
3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 5158929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).