2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine

C12H14ClN3 — CID 68909958

IUPAC2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine
SMILESCC(C)Nc1nc(CCl)nc2ccccc12
InChIInChI=1S/C12H14ClN3/c1-8(2)14-12-9-5-3-4-6-10(9)15-11(7-13)16-12/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyVGLAXPFVIACNPO-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.19
Rot. Bonds3

About 2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine

2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine (PubChem CID 68909958) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine
PubChem CID68909958
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine
SMILESCC(C)Nc1nc(CCl)nc2ccccc12
InChIInChI=1S/C12H14ClN3/c1-8(2)14-12-9-5-3-4-6-10(9)15-11(7-13)16-12/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyVGLAXPFVIACNPO-UHFFFAOYSA-N
XLogP3.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine?
The IUPAC name of 2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine (CID 68909958) is 2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine.
What is the SMILES notation for 2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine?
The canonical SMILES for 2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine is CC(C)Nc1nc(CCl)nc2ccccc12.
What is the InChIKey of 2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine?
The InChIKey is VGLAXPFVIACNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-8(2)14-12-9-5-3-4-6-10(9)15-11(7-13)16-12/h3-6,8H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine?
2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine has a molecular weight of 235.72 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine is sourced from PubChem (CID 68909958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).