7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine

C27H29ClN4 — CID 90990335

IUPAC7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine
SMILESCNC(Cc1ccc(N(C)C)cc1)c1cccc(CNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C27H29ClN4/c1-29-26(16-19-7-10-23(11-8-19)32(2)3)21-6-4-5-20(15-21)18-31-25-13-14-30-27-17-22(28)9-12-24(25)27/h4-15,17,26,29H,16,18H2,1-3H3,(H,30,31)
InChIKeyZHUIPNTWFOOJDP-UHFFFAOYSA-N
MW445.01 g/mol
LogP6.07
Rot. Bonds8

About 7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine

7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine (PubChem CID 90990335) has the molecular formula C27H29ClN4 and a molecular weight of 445.01 g/mol. Its IUPAC name is 7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine
PubChem CID90990335
Molecular FormulaC27H29ClN4
Molecular Weight445.01 g/mol
Exact Mass444.21
IUPAC Name7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine
SMILESCNC(Cc1ccc(N(C)C)cc1)c1cccc(CNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C27H29ClN4/c1-29-26(16-19-7-10-23(11-8-19)32(2)3)21-6-4-5-20(15-21)18-31-25-13-14-30-27-17-22(28)9-12-24(25)27/h4-15,17,26,29H,16,18H2,1-3H3,(H,30,31)
InChIKeyZHUIPNTWFOOJDP-UHFFFAOYSA-N
XLogP6.07
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-[[3-[1-(methylamino)-2-phenylethyl]phenyl]methyl]quinolin-4-amine
CID 91561178
7-chloro-N-[[4-[1-(methylamino)-2-phenylethyl]phenyl]methyl]quinolin-4-amine
CID 68618100
N-[[3-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine
CID 44819633
N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine
CID 68634794
1-(3-chlorophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 60818995
7-chloro-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]quinolin-4-amine
CID 133351187
N-[(3-chlorophenyl)methyl]quinolin-4-amine
CID 62538449
N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine
CID 18933497
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
1-(7-chloroquinolin-4-yl)-2-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpropane-1,2-diamine;dihydrochloride
CID 158200125
7-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinolin-4-amine
CID 103703190
(E)-N,N'-bis(7-chloroquinolin-4-yl)but-2-ene-1,4-diamine
CID 18933493

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine (CID 90990335) is 7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine is CNC(Cc1ccc(N(C)C)cc1)c1cccc(CNc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of 7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine?
The InChIKey is ZHUIPNTWFOOJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4/c1-29-26(16-19-7-10-23(11-8-19)32(2)3)21-6-4-5-20(15-21)18-31-25-13-14-30-27-17-22(28)9-12-24(25)27/h4-15,17,26,29H,16,18H2,1-3H3,(H,30,31).
What are the key properties of 7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine?
7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine has a molecular weight of 445.01 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine is sourced from PubChem (CID 90990335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).