4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine

C16H16N4 — CID 67336726

IUPAC4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine
SMILESCc1nc(CNc2ccc(N)cc2)c2ccccc2n1
InChIInChI=1S/C16H16N4/c1-11-19-15-5-3-2-4-14(15)16(20-11)10-18-13-8-6-12(17)7-9-13/h2-9,18H,10,17H2,1H3
InChIKeyMCNHKKQSECKLFA-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.13
Rot. Bonds3

About 4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine

4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine (PubChem CID 67336726) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine
PubChem CID67336726
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine
SMILESCc1nc(CNc2ccc(N)cc2)c2ccccc2n1
InChIInChI=1S/C16H16N4/c1-11-19-15-5-3-2-4-14(15)16(20-11)10-18-13-8-6-12(17)7-9-13/h2-9,18H,10,17H2,1H3
InChIKeyMCNHKKQSECKLFA-UHFFFAOYSA-N
XLogP3.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine (CID 67336726) is 4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine is Cc1nc(CNc2ccc(N)cc2)c2ccccc2n1.
What is the InChIKey of 4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine?
The InChIKey is MCNHKKQSECKLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-11-19-15-5-3-2-4-14(15)16(20-11)10-18-13-8-6-12(17)7-9-13/h2-9,18H,10,17H2,1H3.
What are the key properties of 4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine?
4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine has a molecular weight of 264.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-methylquinazolin-4-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 67336726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).