2-(pyridin-4-ylmethylamino)hexanoic acid

C12H18N2O2 — CID 103236246

IUPAC2-(pyridin-4-ylmethylamino)hexanoic acid
SMILESCCCCC(NCc1ccncc1)C(=O)O
InChIInChI=1S/C12H18N2O2/c1-2-3-4-11(12(15)16)14-9-10-5-7-13-8-6-10/h5-8,11,14H,2-4,9H2,1H3,(H,15,16)
InChIKeyVSQRDLWVVHMHIJ-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.81
Rot. Bonds7

About 2-(pyridin-4-ylmethylamino)hexanoic acid

2-(pyridin-4-ylmethylamino)hexanoic acid (PubChem CID 103236246) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylamino)hexanoic acid
PubChem CID103236246
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-(pyridin-4-ylmethylamino)hexanoic acid
SMILESCCCCC(NCc1ccncc1)C(=O)O
InChIInChI=1S/C12H18N2O2/c1-2-3-4-11(12(15)16)14-9-10-5-7-13-8-6-10/h5-8,11,14H,2-4,9H2,1H3,(H,15,16)
InChIKeyVSQRDLWVVHMHIJ-UHFFFAOYSA-N
XLogP1.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-(benzylamino)nonanoic acid
CID 54889620
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid
CID 91671248
(2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid
CID 120511687
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
(2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
CID 69111265
N-(pyridin-4-ylmethyl)heptan-3-amine
CID 63947303
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
2-[(2-methylpyrimidin-4-yl)methylamino]hexanoic acid
CID 103241040
(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
CID 120511738
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylamino)hexanoic acid?
The IUPAC name of 2-(pyridin-4-ylmethylamino)hexanoic acid (CID 103236246) is 2-(pyridin-4-ylmethylamino)hexanoic acid.
What is the SMILES notation for 2-(pyridin-4-ylmethylamino)hexanoic acid?
The canonical SMILES for 2-(pyridin-4-ylmethylamino)hexanoic acid is CCCCC(NCc1ccncc1)C(=O)O.
What is the InChIKey of 2-(pyridin-4-ylmethylamino)hexanoic acid?
The InChIKey is VSQRDLWVVHMHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-3-4-11(12(15)16)14-9-10-5-7-13-8-6-10/h5-8,11,14H,2-4,9H2,1H3,(H,15,16).
What are the key properties of 2-(pyridin-4-ylmethylamino)hexanoic acid?
2-(pyridin-4-ylmethylamino)hexanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylamino)hexanoic acid is sourced from PubChem (CID 103236246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).