1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride

C13H14ClN3O2 — CID 17293373

IUPAC1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CNCc2ccncc2)cc1
InChIInChI=1S/C13H13N3O2.ClH/c17-16(18)13-3-1-11(2-4-13)9-15-10-12-5-7-14-8-6-12;/h1-8,15H,9-10H2;1H
InChIKeySRDCQNPIEAVFOR-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.70
Rot. Bonds5

About 1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride

1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride (PubChem CID 17293373) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
PubChem CID17293373
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CNCc2ccncc2)cc1
InChIInChI=1S/C13H13N3O2.ClH/c17-16(18)13-3-1-11(2-4-13)9-15-10-12-5-7-14-8-6-12;/h1-8,15H,9-10H2;1H
InChIKeySRDCQNPIEAVFOR-UHFFFAOYSA-N
XLogP2.70
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
4-nitropyridine;hydrate
CID 132647818
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 55109637
N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 23079310
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride (CID 17293373) is 1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride is Cl.O=[N+]([O-])c1ccc(CNCc2ccncc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride?
The InChIKey is SRDCQNPIEAVFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.ClH/c17-16(18)13-3-1-11(2-4-13)9-15-10-12-5-7-14-8-6-12;/h1-8,15H,9-10H2;1H.
What are the key properties of 1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride?
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride has a molecular weight of 279.73 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 17293373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).