1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine

C14H16N4O2 — CID 61015565

IUPAC1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
SMILESCc1nccc(CNCc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C14H16N4O2/c1-10-12(4-3-5-14(10)18(19)20)8-15-9-13-6-7-16-11(2)17-13/h3-7,15H,8-9H2,1-2H3
InChIKeyBCOJAGNUZLAKRZ-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.29
Rot. Bonds5

About 1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine

1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine (PubChem CID 61015565) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
PubChem CID61015565
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
SMILESCc1nccc(CNCc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C14H16N4O2/c1-10-12(4-3-5-14(10)18(19)20)8-15-9-13-6-7-16-11(2)17-13/h3-7,15H,8-9H2,1-2H3
InChIKeyBCOJAGNUZLAKRZ-UHFFFAOYSA-N
XLogP2.29
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.29
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

2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 103112013
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
1-(2-methylpyrimidin-4-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 60960956
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114678
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 103528033
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114870
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 103113864
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide
CID 103749147
3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol
CID 103114699

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine (CID 61015565) is 1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine is Cc1nccc(CNCc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine?
The InChIKey is BCOJAGNUZLAKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-12(4-3-5-14(10)18(19)20)8-15-9-13-6-7-16-11(2)17-13/h3-7,15H,8-9H2,1-2H3.
What are the key properties of 1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine?
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine has a molecular weight of 272.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine is sourced from PubChem (CID 61015565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).