4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine

C21H22N4O2 — CID 67456631

IUPAC4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine
SMILESC=Cc1cc(Cc2ccccc2)c([N+](=O)[O-])c(N)n1.NCc1ccccc1
InChIInChI=1S/C14H13N3O2.C7H9N/c1-2-12-9-11(8-10-6-4-3-5-7-10)13(17(18)19)14(15)16-12;8-6-7-4-2-1-3-5-7/h2-7,9H,1,8H2,(H2,15,16);1-5H,6,8H2
InChIKeyWQCZVDMBTNNZJB-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.95
Rot. Bonds5

About 4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine

4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine (PubChem CID 67456631) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine.

Molecular Properties

Compound Name4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine
PubChem CID67456631
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine
SMILESC=Cc1cc(Cc2ccccc2)c([N+](=O)[O-])c(N)n1.NCc1ccccc1
InChIInChI=1S/C14H13N3O2.C7H9N/c1-2-12-9-11(8-10-6-4-3-5-7-10)13(17(18)19)14(15)16-12;8-6-7-4-2-1-3-5-7/h2-7,9H,1,8H2,(H2,15,16);1-5H,6,8H2
InChIKeyWQCZVDMBTNNZJB-UHFFFAOYSA-N
XLogP3.95
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
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

4-benzyl-6-bromo-3-nitropyridin-2-amine
CID 87407039
4,6-dibenzyl-3-nitropyridine-2,5-diamine
CID 164532342
3-benzyl-5-hydroxy-2-nitrobenzaldehyde
CID 141034021
2-ethenylpyridine;phenylmethanamine;hydrobromide
CID 175228266
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine
CID 87754784
2-amino-7-benzyl-8-nitrochromen-4-one
CID 158748294
phenylmethanamine
CID 19864074
4-ethenyl-3-nitro-2-phenylmethoxypyridine
CID 170324419
6-ethenyl-2-nitro-3-phenylmethoxypyridine
CID 69479018
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765
6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 91075958

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine?
The IUPAC name of 4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine (CID 67456631) is 4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine.
What is the SMILES notation for 4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine?
The canonical SMILES for 4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine is C=Cc1cc(Cc2ccccc2)c([N+](=O)[O-])c(N)n1.NCc1ccccc1.
What is the InChIKey of 4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine?
The InChIKey is WQCZVDMBTNNZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2.C7H9N/c1-2-12-9-11(8-10-6-4-3-5-7-10)13(17(18)19)14(15)16-12;8-6-7-4-2-1-3-5-7/h2-7,9H,1,8H2,(H2,15,16);1-5H,6,8H2.
What are the key properties of 4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine?
4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine has a molecular weight of 362.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine is sourced from PubChem (CID 67456631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).