N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine

C14H15N3O2 — CID 43222729

IUPACN-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
SMILESCc1ccc(CNCc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c1-11-2-3-13(8-14(11)17(18)19)10-16-9-12-4-6-15-7-5-12/h2-8,16H,9-10H2,1H3
InChIKeyBEPHQDYJBJWQCD-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.59
Rot. Bonds5

About N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine

N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine (PubChem CID 43222729) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
PubChem CID43222729
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
SMILESCc1ccc(CNCc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c1-11-2-3-13(8-14(11)17(18)19)10-16-9-12-4-6-15-7-5-12/h2-8,16H,9-10H2,1H3
InChIKeyBEPHQDYJBJWQCD-UHFFFAOYSA-N
XLogP2.59
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.59
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'}

Analyze N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methyl-3-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699228
1-(4-methyl-3-nitrophenyl)-N-(pyridazin-3-ylmethyl)methanamine
CID 106834213
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806
N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 64680079
1-(4-methyl-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960854
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275436
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
CID 81002179
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine (CID 43222729) is N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine is Cc1ccc(CNCc2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is BEPHQDYJBJWQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-11-2-3-13(8-14(11)17(18)19)10-16-9-12-4-6-15-7-5-12/h2-8,16H,9-10H2,1H3.
What are the key properties of N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 257.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 43222729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).