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

C27H29ClN4 — CID 44820000

IUPAC7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine
SMILESCN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C27H29ClN4/c1-31(2)24-10-7-20(8-11-24)18-32(3)19-22-6-4-5-21(15-22)17-30-26-13-14-29-27-16-23(28)9-12-25(26)27/h4-16H,17-19H2,1-3H3,(H,29,30)
InChIKeyYONNUBSFTARJBA-UHFFFAOYSA-N
MW445.01 g/mol
LogP6.20
Rot. Bonds8

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

7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine (PubChem CID 44820000) has the molecular formula C27H29ClN4 and a molecular weight of 445.01 g/mol. Its IUPAC name is 7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine
PubChem CID44820000
Molecular FormulaC27H29ClN4
Molecular Weight445.01 g/mol
Exact Mass444.21
IUPAC Name7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine
SMILESCN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C27H29ClN4/c1-31(2)24-10-7-20(8-11-24)18-32(3)19-22-6-4-5-21(15-22)17-30-26-13-14-29-27-16-23(28)9-12-25(26)27/h4-16H,17-19H2,1-3H3,(H,29,30)
InChIKeyYONNUBSFTARJBA-UHFFFAOYSA-N
XLogP6.20
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 56.20
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine (CID 44820000) is 7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine is CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of 7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine?
The InChIKey is YONNUBSFTARJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4/c1-31(2)24-10-7-20(8-11-24)18-32(3)19-22-6-4-5-21(15-22)17-30-26-13-14-29-27-16-23(28)9-12-25(26)27/h4-16H,17-19H2,1-3H3,(H,29,30).
What are the key properties of 7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine?
7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine has a molecular weight of 445.01 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine is sourced from PubChem (CID 44820000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).