3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine

C18H15ClN4O2 — CID 133414774

IUPAC3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
SMILESCc1cccc(C(Nc2ncc([N+](=O)[O-])cc2Cl)c2ccccn2)c1
InChIInChI=1S/C18H15ClN4O2/c1-12-5-4-6-13(9-12)17(16-7-2-3-8-20-16)22-18-15(19)10-14(11-21-18)23(24)25/h2-11,17H,1H3,(H,21,22)
InChIKeyCAUYQWLQQRJDBB-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.55
Rot. Bonds5

About 3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine

3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine (PubChem CID 133414774) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
PubChem CID133414774
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
SMILESCc1cccc(C(Nc2ncc([N+](=O)[O-])cc2Cl)c2ccccn2)c1
InChIInChI=1S/C18H15ClN4O2/c1-12-5-4-6-13(9-12)17(16-7-2-3-8-20-16)22-18-15(19)10-14(11-21-18)23(24)25/h2-11,17H,1H3,(H,21,22)
InChIKeyCAUYQWLQQRJDBB-UHFFFAOYSA-N
XLogP4.55
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
CID 133414684
2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitropyridine-3-carboxamide
CID 133414724
2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide
CID 133414638
4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile
CID 133414861
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methyl-5-nitropyridin-2-amine
CID 133364013
3-chloro-N-[(R)-phenyl(pyridin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 25357011
3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
CID 133333171
(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 120964337
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine
CID 133364023
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
CID 133364043
N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 133414877
2-(difluoromethyl)-N-[(3-methylphenyl)-pyridin-2-ylmethyl]quinazolin-4-amine
CID 133414736

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine (CID 133414774) is 3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine is Cc1cccc(C(Nc2ncc([N+](=O)[O-])cc2Cl)c2ccccn2)c1.
What is the InChIKey of 3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine?
The InChIKey is CAUYQWLQQRJDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-12-5-4-6-13(9-12)17(16-7-2-3-8-20-16)22-18-15(19)10-14(11-21-18)23(24)25/h2-11,17H,1H3,(H,21,22).
What are the key properties of 3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine?
3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine has a molecular weight of 354.80 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133414774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).