N-[(4-nitrophenyl)methyl]quinazolin-2-amine

C15H12N4O2 — CID 114788894

IUPACN-[(4-nitrophenyl)methyl]quinazolin-2-amine
SMILESO=[N+]([O-])c1ccc(CNc2ncc3ccccc3n2)cc1
InChIInChI=1S/C15H12N4O2/c20-19(21)13-7-5-11(6-8-13)9-16-15-17-10-12-3-1-2-4-14(12)18-15/h1-8,10H,9H2,(H,16,17,18)
InChIKeyMCROKJPTCZKZFR-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.15
Rot. Bonds4

About N-[(4-nitrophenyl)methyl]quinazolin-2-amine

N-[(4-nitrophenyl)methyl]quinazolin-2-amine (PubChem CID 114788894) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]quinazolin-2-amine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]quinazolin-2-amine
PubChem CID114788894
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC NameN-[(4-nitrophenyl)methyl]quinazolin-2-amine
SMILESO=[N+]([O-])c1ccc(CNc2ncc3ccccc3n2)cc1
InChIInChI=1S/C15H12N4O2/c20-19(21)13-7-5-11(6-8-13)9-16-15-17-10-12-3-1-2-4-14(12)18-15/h1-8,10H,9H2,(H,16,17,18)
InChIKeyMCROKJPTCZKZFR-UHFFFAOYSA-N
XLogP3.15
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.15
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

N-[(4-aminophenyl)methyl]quinazolin-2-amine
CID 114789553
N-[(4-propan-2-ylphenyl)methyl]quinazolin-2-amine
CID 114789025
N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine
CID 172560950
2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 116795542
N-(2H-benzotriazol-5-ylmethyl)quinazolin-2-amine
CID 167884841
N-(furan-3-ylmethyl)quinazolin-2-amine
CID 114789324
N-[(4-fluoro-3,5-dimethylphenyl)methyl]quinazolin-2-amine
CID 114789197
N'-quinazolin-2-ylethane-1,2-diamine
CID 114788771
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine
CID 153370231
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]quinazolin-2-amine?
The IUPAC name of N-[(4-nitrophenyl)methyl]quinazolin-2-amine (CID 114788894) is N-[(4-nitrophenyl)methyl]quinazolin-2-amine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]quinazolin-2-amine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]quinazolin-2-amine is O=[N+]([O-])c1ccc(CNc2ncc3ccccc3n2)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]quinazolin-2-amine?
The InChIKey is MCROKJPTCZKZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c20-19(21)13-7-5-11(6-8-13)9-16-15-17-10-12-3-1-2-4-14(12)18-15/h1-8,10H,9H2,(H,16,17,18).
What are the key properties of N-[(4-nitrophenyl)methyl]quinazolin-2-amine?
N-[(4-nitrophenyl)methyl]quinazolin-2-amine has a molecular weight of 280.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]quinazolin-2-amine is sourced from PubChem (CID 114788894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).