2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid

C11H15ClN2O2 — CID 177061326

IUPAC2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid
SMILESCCC(CN(C)c1ccnc(Cl)c1)C(=O)O
InChIInChI=1S/C11H15ClN2O2/c1-3-8(11(15)16)7-14(2)9-4-5-13-10(12)6-9/h4-6,8H,3,7H2,1-2H3,(H,15,16)
InChIKeyQYOHSWWXPIHBSJ-UHFFFAOYSA-N
MW242.71 g/mol
LogP2.28
Rot. Bonds5

About 2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid

2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid (PubChem CID 177061326) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid
PubChem CID177061326
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid
SMILESCCC(CN(C)c1ccnc(Cl)c1)C(=O)O
InChIInChI=1S/C11H15ClN2O2/c1-3-8(11(15)16)7-14(2)9-4-5-13-10(12)6-9/h4-6,8H,3,7H2,1-2H3,(H,15,16)
InChIKeyQYOHSWWXPIHBSJ-UHFFFAOYSA-N
XLogP2.28
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-N-(2-methylbutyl)pyridin-4-amine
CID 103756833
2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
CID 115249832
3-[(2-chloro-4-pyridinyl)-methylamino]-N,2-dimethylpropanamide
CID 103757167
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853
2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid
CID 115249788
1-(2-chloro-4-pyridinyl)-2-ethylbutan-1-one
CID 24723737
3-[(2-chloro-4-pyridinyl)-methylamino]-N-methylpropanamide
CID 103756780
N'-(2-chloro-4-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine
CID 103757162
2-[(2-chloro-4-pyridinyl)-methylamino]propan-1-ol
CID 103873023
2-chloro-N-(2,2-dimethylpropyl)-N-methylpyridin-4-amine
CID 103756761
2-[(2-chloro-4-pyridinyl)-ethylamino]-N,N-dimethylacetamide
CID 102824069
2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 83066056

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid (CID 177061326) is 2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid is CCC(CN(C)c1ccnc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid?
The InChIKey is QYOHSWWXPIHBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-3-8(11(15)16)7-14(2)9-4-5-13-10(12)6-9/h4-6,8H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid?
2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid has a molecular weight of 242.71 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid is sourced from PubChem (CID 177061326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).