N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine

C30H25ClN4O — CID 68681353

IUPACN-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine
SMILESNCc1cccc(CNc2nc(/C=C/c3cccc(Oc4ccccc4)c3)nc3cc(Cl)ccc23)c1
InChIInChI=1S/C30H25ClN4O/c31-24-13-14-27-28(18-24)34-29(35-30(27)33-20-23-8-4-7-22(16-23)19-32)15-12-21-6-5-11-26(17-21)36-25-9-2-1-3-10-25/h1-18H,19-20,32H2,(H,33,34,35)/b15-12+
InChIKeyOXHZWFDFALXNFJ-NTCAYCPXSA-N
MW493.01 g/mol
LogP7.32
Rot. Bonds8

About N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine

N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine (PubChem CID 68681353) has the molecular formula C30H25ClN4O and a molecular weight of 493.01 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine
PubChem CID68681353
Molecular FormulaC30H25ClN4O
Molecular Weight493.01 g/mol
Exact Mass492.17
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine
SMILESNCc1cccc(CNc2nc(/C=C/c3cccc(Oc4ccccc4)c3)nc3cc(Cl)ccc23)c1
InChIInChI=1S/C30H25ClN4O/c31-24-13-14-27-28(18-24)34-29(35-30(27)33-20-23-8-4-7-22(16-23)19-32)15-12-21-6-5-11-26(17-21)36-25-9-2-1-3-10-25/h1-18H,19-20,32H2,(H,33,34,35)/b15-12+
InChIKeyOXHZWFDFALXNFJ-NTCAYCPXSA-N
XLogP7.32
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine with MolForge

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Related Compounds

N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
CID 121402528
N-[(3-chlorophenyl)methyl]-2-hydrazinylquinazolin-4-amine
CID 80903388
2-N,4-N-dibenzyl-6-chloroquinazoline-2,4-diamine
CID 46224520
4-N-benzyl-2-N-(3-chlorophenyl)quinazoline-2,4-diamine;hydrochloride
CID 44658873
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-chlorophenyl)ethenyl]quinazolin-4-amine
CID 68681614
2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine
CID 87480931
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine
CID 69150856
N-[[4-(aminomethyl)phenyl]methyl]-6-methyl-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-amine
CID 69239625
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride
CID 69150434
2-[(E)-2-phenylethenyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 5350492
[(4R)-4-[[7-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]amino]pentyl]-diethylazanium
CID 7090722
2-N,4-N-dibenzyl-7-methoxyquinazoline-2,4-diamine
CID 46850885

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine (CID 68681353) is N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine is NCc1cccc(CNc2nc(/C=C/c3cccc(Oc4ccccc4)c3)nc3cc(Cl)ccc23)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine?
The InChIKey is OXHZWFDFALXNFJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H25ClN4O/c31-24-13-14-27-28(18-24)34-29(35-30(27)33-20-23-8-4-7-22(16-23)19-32)15-12-21-6-5-11-26(17-21)36-25-9-2-1-3-10-25/h1-18H,19-20,32H2,(H,33,34,35)/b15-12+.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine?
N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine has a molecular weight of 493.01 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-[(E)-2-(3-phenoxyphenyl)ethenyl]quinazolin-4-amine is sourced from PubChem (CID 68681353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).