N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride

C31H33Cl3N4 — CID 67427727

About N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride

N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (PubChem CID 67427727) has the molecular formula C31H33Cl3N4 and a molecular weight of 567.99 g/mol. Its IUPAC name is N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
• PubChem CID: 67427727
• Molecular Formula: C31H33Cl3N4
• Molecular Weight: 567.99 g/mol
• Exact Mass: 566.18
• IUPAC Name: N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
• SMILES: CCCCN(C)CCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(Cl)c(Cl)c2)C3)cc1.Cl
• InChI: InChI=1S/C31H32Cl2N4.ClH/c1-3-4-16-37(2)17-15-21-9-12-24(13-10-21)35-31-34-20-23-18-27(22-11-14-28(32)29(33)19-22)25-7-5-6-8-26(25)30(23)36-31;/h5-14,19-20,27H,3-4,15-18H2,1-2H3,(H,34,35,36);1H
• InChIKey: FIHNGQJUZTZFDA-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.99
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?

The IUPAC name of N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (CID 67427727) is N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.

What is the SMILES notation for N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?

The canonical SMILES for N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is CCCCN(C)CCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(Cl)c(Cl)c2)C3)cc1.Cl.

What is the InChIKey of N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?

The InChIKey is FIHNGQJUZTZFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4.ClH/c1-3-4-16-37(2)17-15-21-9-12-24(13-10-21)35-31-34-20-23-18-27(22-11-14-28(32)29(33)19-22)25-7-5-6-8-26(25)30(23)36-31;/h5-14,19-20,27H,3-4,15-18H2,1-2H3,(H,34,35,36);1H.

What are the key properties of N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?

N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride has a molecular weight of 567.99 g/mol, XLogP of 8.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 67427727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).