4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline

C21H20N4O2 — CID 144825261

IUPAC4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline
SMILESC=C(c1ccncc1)c1cc(CNCc2ccccc2)c([N+](=O)[O-])cc1N
InChIInChI=1S/C21H20N4O2/c1-15(17-7-9-23-10-8-17)19-11-18(21(25(26)27)12-20(19)22)14-24-13-16-5-3-2-4-6-16/h2-12,24H,1,13-14,22H2
InChIKeyQIGCSYAZXOXNRA-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.92
Rot. Bonds7

About 4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline

4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline (PubChem CID 144825261) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline.

Molecular Properties

Compound Name4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline
PubChem CID144825261
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline
SMILESC=C(c1ccncc1)c1cc(CNCc2ccccc2)c([N+](=O)[O-])cc1N
InChIInChI=1S/C21H20N4O2/c1-15(17-7-9-23-10-8-17)19-11-18(21(25(26)27)12-20(19)22)14-24-13-16-5-3-2-4-6-16/h2-12,24H,1,13-14,22H2
InChIKeyQIGCSYAZXOXNRA-UHFFFAOYSA-N
XLogP3.92
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline
CID 144825259
N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 55036935
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66222624
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
N-[(5-fluoro-2-nitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 43443599
1-(4-methyl-3-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699228
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline
CID 161111304
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43443606
4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide
CID 60515075

Frequently Asked Questions

What is the IUPAC name of 4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline?
The IUPAC name of 4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline (CID 144825261) is 4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline.
What is the SMILES notation for 4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline?
The canonical SMILES for 4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline is C=C(c1ccncc1)c1cc(CNCc2ccccc2)c([N+](=O)[O-])cc1N.
What is the InChIKey of 4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline?
The InChIKey is QIGCSYAZXOXNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-15(17-7-9-23-10-8-17)19-11-18(21(25(26)27)12-20(19)22)14-24-13-16-5-3-2-4-6-16/h2-12,24H,1,13-14,22H2.
What are the key properties of 4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline?
4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline has a molecular weight of 360.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline is sourced from PubChem (CID 144825261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).