N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine

C18H18ClN3 — CID 23796400

IUPACN-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine
SMILESCCC(C)Nc1nc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C18H18ClN3/c1-3-12(2)20-18-14-9-5-7-11-16(14)21-17(22-18)13-8-4-6-10-15(13)19/h4-12H,3H2,1-2H3,(H,20,21,22)
InChIKeyKPWJGGVUCIEPMB-UHFFFAOYSA-N
MW311.82 g/mol
LogP5.16
Rot. Bonds4

About N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine

N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine (PubChem CID 23796400) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine
PubChem CID23796400
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC NameN-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine
SMILESCCC(C)Nc1nc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C18H18ClN3/c1-3-12(2)20-18-14-9-5-7-11-16(14)21-17(22-18)13-8-4-6-10-15(13)19/h4-12H,3H2,1-2H3,(H,20,21,22)
InChIKeyKPWJGGVUCIEPMB-UHFFFAOYSA-N
XLogP5.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.82
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine?
The IUPAC name of N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine (CID 23796400) is N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine.
What is the SMILES notation for N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine?
The canonical SMILES for N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine is CCC(C)Nc1nc(-c2ccccc2Cl)nc2ccccc12.
What is the InChIKey of N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine?
The InChIKey is KPWJGGVUCIEPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-3-12(2)20-18-14-9-5-7-11-16(14)21-17(22-18)13-8-4-6-10-15(13)19/h4-12H,3H2,1-2H3,(H,20,21,22).
What are the key properties of N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine?
N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine has a molecular weight of 311.82 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(2-chlorophenyl)quinazolin-4-amine is sourced from PubChem (CID 23796400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).