butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine

C28H41ClN8 — CID 160770131

IUPACbutane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine
SMILESCc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(NCCCCN)c2cc1C.NCCCCN
InChIInChI=1S/C14H20N4.C10H9ClN2.C4H12N2/c1-10-7-12-13(8-11(10)2)17-9-18-14(12)16-6-4-3-5-15;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;5-3-1-2-4-6/h7-9H,3-6,15H2,1-2H3,(H,16,17,18);3-5H,1-2H3;1-6H2
InChIKeyRZEYFKOJRZSUOV-UHFFFAOYSA-N
MW525.15 g/mol
LogP4.98
Rot. Bonds8

About butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine

butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine (PubChem CID 160770131) has the molecular formula C28H41ClN8 and a molecular weight of 525.15 g/mol. Its IUPAC name is butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine.

Molecular Properties

Compound Namebutane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine
PubChem CID160770131
Molecular FormulaC28H41ClN8
Molecular Weight525.15 g/mol
Exact Mass524.31
IUPAC Namebutane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine
SMILESCc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(NCCCCN)c2cc1C.NCCCCN
InChIInChI=1S/C14H20N4.C10H9ClN2.C4H12N2/c1-10-7-12-13(8-11(10)2)17-9-18-14(12)16-6-4-3-5-15;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;5-3-1-2-4-6/h7-9H,3-6,15H2,1-2H3,(H,16,17,18);3-5H,1-2H3;1-6H2
InChIKeyRZEYFKOJRZSUOV-UHFFFAOYSA-N
XLogP4.98
TPSA141.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.15
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
N-(3,4-dimethylphenyl)-6-methylquinazolin-4-amine
CID 720610
1,4,8-Trimethyl-12-quinolino[2,3-b]quinolinamine
CID 865238
1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,4-diamine
CID 10115841
6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
3-[4-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)butyl]guanidine
CID 22667956
Aminoisoquinoline, 15
CID 24863584
Aminoquinazoline, 18
CID 24863671
N-(2-aminoethyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 25190632
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
Aminoisoquinoline, 14
CID 44473103

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine?
The IUPAC name of butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine (CID 160770131) is butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine.
What is the SMILES notation for butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine?
The canonical SMILES for butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine is Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(NCCCCN)c2cc1C.NCCCCN.
What is the InChIKey of butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine?
The InChIKey is RZEYFKOJRZSUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4.C10H9ClN2.C4H12N2/c1-10-7-12-13(8-11(10)2)17-9-18-14(12)16-6-4-3-5-15;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;5-3-1-2-4-6/h7-9H,3-6,15H2,1-2H3,(H,16,17,18);3-5H,1-2H3;1-6H2.
What are the key properties of butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine?
butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine has a molecular weight of 525.15 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diamine;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine is sourced from PubChem (CID 160770131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).