4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline

C84H76N12 — CID 159225378

IUPAC4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline
SMILESC1=Nc2ccccc2CN1c1ccccc1.Nc1ccc(Cc2ccc(N3C=Nc4ccc(Cc5ccc(N)cc5)cc4C3)cc2)cc1.Nc1ccc(Cc2ccc(N3C=Nc4ccccc4C3)cc2)cc1.Nc1ccc(Cc2ccc3c(c2)CN(c2ccccc2)C=N3)cc1
InChIInChI=1S/C28H26N4.2C21H19N3.C14H12N2/c29-25-8-1-20(2-9-25)15-22-5-12-27(13-6-22)32-18-24-17-23(7-14-28(24)31-19-32)16-21-3-10-26(30)11-4-21;22-19-9-5-16(6-10-19)13-17-7-11-20(12-8-17)24-14-18-3-1-2-4-21(18)23-15-24;22-19-9-6-16(7-10-19)12-17-8-11-21-18(13-17)14-24(15-23-21)20-4-2-1-3-5-20;1-2-7-13(8-3-1)16-10-12-6-4-5-9-14(12)15-11-16/h1-14,17,19H,15-16,18,29-30H2;1-12,15H,13-14,22H2;1-11,13,15H,12,14,22H2;1-9,11H,10H2
InChIKeyKSFIWVNCHWUPAM-UHFFFAOYSA-N
MW1253.62 g/mol
LogP18.16
Rot. Bonds12

About 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline

4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline (PubChem CID 159225378) has the molecular formula C84H76N12 and a molecular weight of 1253.62 g/mol. Its IUPAC name is 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline
PubChem CID159225378
Molecular FormulaC84H76N12
Molecular Weight1253.62 g/mol
Exact Mass1252.63
IUPAC Name4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline
SMILESC1=Nc2ccccc2CN1c1ccccc1.Nc1ccc(Cc2ccc(N3C=Nc4ccc(Cc5ccc(N)cc5)cc4C3)cc2)cc1.Nc1ccc(Cc2ccc(N3C=Nc4ccccc4C3)cc2)cc1.Nc1ccc(Cc2ccc3c(c2)CN(c2ccccc2)C=N3)cc1
InChIInChI=1S/C28H26N4.2C21H19N3.C14H12N2/c29-25-8-1-20(2-9-25)15-22-5-12-27(13-6-22)32-18-24-17-23(7-14-28(24)31-19-32)16-21-3-10-26(30)11-4-21;22-19-9-5-16(6-10-19)13-17-7-11-20(12-8-17)24-14-18-3-1-2-4-21(18)23-15-24;22-19-9-6-16(7-10-19)12-17-8-11-21-18(13-17)14-24(15-23-21)20-4-2-1-3-5-20;1-2-7-13(8-3-1)16-10-12-6-4-5-9-14(12)15-11-16/h1-14,17,19H,15-16,18,29-30H2;1-12,15H,13-14,22H2;1-11,13,15H,12,14,22H2;1-9,11H,10H2
InChIKeyKSFIWVNCHWUPAM-UHFFFAOYSA-N
XLogP18.16
TPSA166.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.62
LogP ≤ 518.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline with MolForge

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Related Compounds

6-ethoxy-3-(4-ethoxyphenyl)-4H-quinazoline
CID 2802225
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
3-(3-fluoro-4-pyridinyl)-4H-quinazoline
CID 175719929
4-[(4-aminophenyl)methyl]benzene-1,2-diamine
CID 22022535
3-[4-[(4-methylphenyl)methyl]phenyl]-6-phenyl-4H-pyrimidine
CID 91255575
3-(3-benzylphenyl)-2,4-dihydro-1,3-benzoxazine
CID 118403247
1-methyl-3-(4H-quinazolin-3-yl)pyrrole-2,5-diol
CID 90891190
4-[(4-aminophenyl)methyl]aniline;1-phenyl-2,3-dihydroindene-1,2-diamine
CID 70399774
4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline
CID 61360359
3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane
CID 142370791

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline?
The IUPAC name of 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline (CID 159225378) is 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline is C1=Nc2ccccc2CN1c1ccccc1.Nc1ccc(Cc2ccc(N3C=Nc4ccc(Cc5ccc(N)cc5)cc4C3)cc2)cc1.Nc1ccc(Cc2ccc(N3C=Nc4ccccc4C3)cc2)cc1.Nc1ccc(Cc2ccc3c(c2)CN(c2ccccc2)C=N3)cc1.
What is the InChIKey of 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline?
The InChIKey is KSFIWVNCHWUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4.2C21H19N3.C14H12N2/c29-25-8-1-20(2-9-25)15-22-5-12-27(13-6-22)32-18-24-17-23(7-14-28(24)31-19-32)16-21-3-10-26(30)11-4-21;22-19-9-5-16(6-10-19)13-17-7-11-20(12-8-17)24-14-18-3-1-2-4-21(18)23-15-24;22-19-9-6-16(7-10-19)12-17-8-11-21-18(13-17)14-24(15-23-21)20-4-2-1-3-5-20;1-2-7-13(8-3-1)16-10-12-6-4-5-9-14(12)15-11-16/h1-14,17,19H,15-16,18,29-30H2;1-12,15H,13-14,22H2;1-11,13,15H,12,14,22H2;1-9,11H,10H2.
What are the key properties of 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline?
4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline has a molecular weight of 1253.62 g/mol, XLogP of 18.16, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-[(4-aminophenyl)methyl]-4H-quinazolin-3-yl]phenyl]methyl]aniline;3-phenyl-4H-quinazoline;4-[(3-phenyl-4H-quinazolin-6-yl)methyl]aniline;4-[[4-(4H-quinazolin-3-yl)phenyl]methyl]aniline is sourced from PubChem (CID 159225378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).