3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid

C16H26N2O2 — CID 82328776

IUPAC3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCCCCCCCN(CCC(=O)O)Cc1ccncc1
InChIInChI=1S/C16H26N2O2/c1-2-3-4-5-6-12-18(13-9-16(19)20)14-15-7-10-17-11-8-15/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,19,20)
InChIKeyHDAPQTBZYWVNAA-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.33
Rot. Bonds11

About 3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid

3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid (PubChem CID 82328776) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid
PubChem CID82328776
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCCCCCCCN(CCC(=O)O)Cc1ccncc1
InChIInChI=1S/C16H26N2O2/c1-2-3-4-5-6-12-18(13-9-16(19)20)14-15-7-10-17-11-8-15/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,19,20)
InChIKeyHDAPQTBZYWVNAA-UHFFFAOYSA-N
XLogP3.33
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82329113
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82327980
3-[pyridin-4-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329915
N-pentyl-N-(pyridin-4-ylmethyl)acetamide
CID 46205843
3-[dodecyl(ethyl)amino]propanoic acid
CID 62065544
3-[ethyl(hexadecyl)amino]propanoic acid
CID 58963935
8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid
CID 123861162
6-[ethyl(pyridin-4-ylmethyl)amino]hexan-3-one
CID 106801340

Frequently Asked Questions

What is the IUPAC name of 3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid (CID 82328776) is 3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid is CCCCCCCN(CCC(=O)O)Cc1ccncc1.
What is the InChIKey of 3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid?
The InChIKey is HDAPQTBZYWVNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-2-3-4-5-6-12-18(13-9-16(19)20)14-15-7-10-17-11-8-15/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,19,20).
What are the key properties of 3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid?
3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid has a molecular weight of 278.40 g/mol, XLogP of 3.33, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82328776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).