5-(benzylamino)pentanoic acid

C12H17NO2 — CID 3308295

IUPAC5-(benzylamino)pentanoic acid
SMILESO=C(O)CCCCNCc1ccccc1
InChIInChI=1S/C12H17NO2/c14-12(15)8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2,(H,14,15)
InChIKeyDIWLOYGUONWFJB-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.03
Rot. Bonds7

About 5-(benzylamino)pentanoic acid

5-(benzylamino)pentanoic acid (PubChem CID 3308295) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 5-(benzylamino)pentanoic acid.

Molecular Properties

Compound Name5-(benzylamino)pentanoic acid
PubChem CID3308295
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name5-(benzylamino)pentanoic acid
SMILESO=C(O)CCCCNCc1ccccc1
InChIInChI=1S/C12H17NO2/c14-12(15)8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2,(H,14,15)
InChIKeyDIWLOYGUONWFJB-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-(benzylamino)pentanoic acid?
The IUPAC name of 5-(benzylamino)pentanoic acid (CID 3308295) is 5-(benzylamino)pentanoic acid.
What is the SMILES notation for 5-(benzylamino)pentanoic acid?
The canonical SMILES for 5-(benzylamino)pentanoic acid is O=C(O)CCCCNCc1ccccc1.
What is the InChIKey of 5-(benzylamino)pentanoic acid?
The InChIKey is DIWLOYGUONWFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c14-12(15)8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2,(H,14,15).
What are the key properties of 5-(benzylamino)pentanoic acid?
5-(benzylamino)pentanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)pentanoic acid is sourced from PubChem (CID 3308295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).