1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride

C22H29Cl3N4 — CID 158200125

IUPAC1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride
SMILESCN(C)c1ccc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)cc1.Cl.Cl
InChIInChI=1S/C22H27ClN4.2ClH/c1-22(2,26-14-15-5-8-17(9-6-15)27(3)4)21(24)19-11-12-25-20-13-16(23)7-10-18(19)20;;/h5-13,21,26H,14,24H2,1-4H3;2*1H
InChIKeyKDOGXVBZUGJJBK-UHFFFAOYSA-N
MW455.86 g/mol
LogP5.37
Rot. Bonds6

About 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride

1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride (PubChem CID 158200125) has the molecular formula C22H29Cl3N4 and a molecular weight of 455.86 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride
PubChem CID158200125
Molecular FormulaC22H29Cl3N4
Molecular Weight455.86 g/mol
Exact Mass454.15
IUPAC Name1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride
SMILESCN(C)c1ccc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)cc1.Cl.Cl
InChIInChI=1S/C22H27ClN4.2ClH/c1-22(2,26-14-15-5-8-17(9-6-15)27(3)4)21(24)19-11-12-25-20-13-16(23)7-10-18(19)20;;/h5-13,21,26H,14,24H2,1-4H3;2*1H
InChIKeyKDOGXVBZUGJJBK-UHFFFAOYSA-N
XLogP5.37
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.86
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride with MolForge

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Related Compounds

2-N-[(4-chlorophenyl)methyl]-1-(7-chloroquinolin-4-yl)-2-methylpropane-1,2-diamine
CID 158260964
1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(4-phenylphenyl)methyl]propane-1,2-diamine
CID 157296534
3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride
CID 158843016
1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 57307838
1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine
CID 57189647
2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride
CID 172800506
N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine
CID 18933497
7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine
CID 90990335
3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine
CID 57228441
1-N-(7-chloroquinolin-4-yl)-2-N-[(3,5-dichlorophenyl)methyl]-2-methylpropane-1,2-diamine;dihydrochloride
CID 70204147
2-N-benzyl-1-N-(7-chloroquinolin-4-yl)-2-methylpropane-1,2-diamine
CID 11681637
N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine
CID 68634794

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride?
The IUPAC name of 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride (CID 158200125) is 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride is CN(C)c1ccc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)cc1.Cl.Cl.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride?
The InChIKey is KDOGXVBZUGJJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4.2ClH/c1-22(2,26-14-15-5-8-17(9-6-15)27(3)4)21(24)19-11-12-25-20-13-16(23)7-10-18(19)20;;/h5-13,21,26H,14,24H2,1-4H3;2*1H.
What are the key properties of 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride?
1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride has a molecular weight of 455.86 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 158200125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).