3-(benzylamino)hexanoic acid

C13H19NO2 — CID 13200147

IUPAC3-(benzylamino)hexanoic acid
SMILESCCCC(CC(=O)O)NCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-2-6-12(9-13(15)16)14-10-11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6,9-10H2,1H3,(H,15,16)
InChIKeyJQKKEYCMOYWIOU-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.42
Rot. Bonds7

About 3-(benzylamino)hexanoic acid

3-(benzylamino)hexanoic acid (PubChem CID 13200147) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(benzylamino)hexanoic acid.

Molecular Properties

Compound Name3-(benzylamino)hexanoic acid
PubChem CID13200147
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(benzylamino)hexanoic acid
SMILESCCCC(CC(=O)O)NCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-2-6-12(9-13(15)16)14-10-11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6,9-10H2,1H3,(H,15,16)
InChIKeyJQKKEYCMOYWIOU-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)hexanoic acid?
The IUPAC name of 3-(benzylamino)hexanoic acid (CID 13200147) is 3-(benzylamino)hexanoic acid.
What is the SMILES notation for 3-(benzylamino)hexanoic acid?
The canonical SMILES for 3-(benzylamino)hexanoic acid is CCCC(CC(=O)O)NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)hexanoic acid?
The InChIKey is JQKKEYCMOYWIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-6-12(9-13(15)16)14-10-11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6,9-10H2,1H3,(H,15,16).
What are the key properties of 3-(benzylamino)hexanoic acid?
3-(benzylamino)hexanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)hexanoic acid is sourced from PubChem (CID 13200147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).