2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid

C15H14ClN3O2 — CID 143192070

IUPAC2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid
SMILES[H]/N=C(\C(=O)O)c1cccnc1NCc1ccc(C)cc1Cl
InChIInChI=1S/C15H14ClN3O2/c1-9-4-5-10(12(16)7-9)8-19-14-11(3-2-6-18-14)13(17)15(20)21/h2-7,17H,8H2,1H3,(H,18,19)(H,20,21)/b17-13-
InChIKeyCTRFJDJVXBNFOK-LGMDPLHJSA-N
MW303.75 g/mol
LogP3.11
Rot. Bonds5

About 2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid

2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid (PubChem CID 143192070) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid
PubChem CID143192070
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid
SMILES[H]/N=C(\C(=O)O)c1cccnc1NCc1ccc(C)cc1Cl
InChIInChI=1S/C15H14ClN3O2/c1-9-4-5-10(12(16)7-9)8-19-14-11(3-2-6-18-14)13(17)15(20)21/h2-7,17H,8H2,1H3,(H,18,19)(H,20,21)/b17-13-
InChIKeyCTRFJDJVXBNFOK-LGMDPLHJSA-N
XLogP3.11
TPSA86.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]pyridin-2-amine
CID 129211808
2-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 62228145
N-[(2-chloro-4-methylphenyl)methyl]-2-propan-2-yloxypyridin-3-amine
CID 106862466
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112
N-[(2-chloro-4-methylphenyl)methyl]acetamide
CID 91098777
2-[2-[[(3-carbamoyl-2-pyridinyl)amino]methyl]phenyl]acetic acid
CID 81313236
2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]pyridine-3-carboxylic acid
CID 167970694
1-[(2-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106862762
N-(3-chloro-2-pyridinyl)-2,4-dimethylbenzamide
CID 103892998
N-[2-(2,4-dichlorophenyl)ethyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10135653
2-[(4-ethylphenyl)methylamino]pyridine-3-carboxylic acid
CID 106900004
N-(3-chloro-2-pyridinyl)-2-(4-methylphenyl)acetamide
CID 103892864

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid?
The IUPAC name of 2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid (CID 143192070) is 2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid?
The canonical SMILES for 2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid is [H]/N=C(\C(=O)O)c1cccnc1NCc1ccc(C)cc1Cl.
What is the InChIKey of 2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid?
The InChIKey is CTRFJDJVXBNFOK-LGMDPLHJSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-9-4-5-10(12(16)7-9)8-19-14-11(3-2-6-18-14)13(17)15(20)21/h2-7,17H,8H2,1H3,(H,18,19)(H,20,21)/b17-13-.
What are the key properties of 2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid?
2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid has a molecular weight of 303.75 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-4-methylphenyl)methylamino]-3-pyridinyl]-2-iminoacetic acid is sourced from PubChem (CID 143192070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).