4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid

C14H22N2O2 — CID 65058589

IUPAC4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(C)c1cccnc1
InChIInChI=1S/C14H22N2O2/c1-11(2)16(9-5-7-14(17)18)12(3)13-6-4-8-15-10-13/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,17,18)
InChIKeyRLSJERMWOOUDRF-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.72
Rot. Bonds7

About 4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid

4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid (PubChem CID 65058589) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid
PubChem CID65058589
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(C)c1cccnc1
InChIInChI=1S/C14H22N2O2/c1-11(2)16(9-5-7-14(17)18)12(3)13-6-4-8-15-10-13/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,17,18)
InChIKeyRLSJERMWOOUDRF-UHFFFAOYSA-N
XLogP2.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[propan-2-yl(pyridine-3-carbonyl)amino]butanoic acid
CID 54926932
2-[propyl(1-pyridin-3-ylethyl)amino]acetic acid
CID 65064646
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407204
6-[[(1S)-1-pyridin-3-ylethyl]amino]hexanoic acid
CID 81405026
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422
3-[(2-hydroxy-2-pyridin-3-ylethyl)-methylamino]propanoic acid
CID 82216497
4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058820
4-[methyl-(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 62691218
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 60825706
3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65056761
4-[1-(2,4-dichlorophenyl)ethyl-propan-2-ylamino]butanoic acid
CID 65058438

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid (CID 65058589) is 4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid is CC(C)N(CCCC(=O)O)C(C)c1cccnc1.
What is the InChIKey of 4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid?
The InChIKey is RLSJERMWOOUDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11(2)16(9-5-7-14(17)18)12(3)13-6-4-8-15-10-13/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid?
4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid is sourced from PubChem (CID 65058589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).