N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine

C25H24ClN3 — CID 44819634

IUPACN-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine
SMILESCN(Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C25H24ClN3/c1-29(17-20-5-3-2-4-6-20)18-21-9-7-19(8-10-21)16-28-24-13-14-27-25-15-22(26)11-12-23(24)25/h2-15H,16-18H2,1H3,(H,27,28)
InChIKeyKRFAQKYUWVQMIX-UHFFFAOYSA-N
MW401.94 g/mol
LogP6.13
Rot. Bonds7

About N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine

N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine (PubChem CID 44819634) has the molecular formula C25H24ClN3 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine
PubChem CID44819634
Molecular FormulaC25H24ClN3
Molecular Weight401.94 g/mol
Exact Mass401.17
IUPAC NameN-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine
SMILESCN(Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C25H24ClN3/c1-29(17-20-5-3-2-4-6-20)18-21-9-7-19(8-10-21)16-28-24-13-14-27-25-15-22(26)11-12-23(24)25/h2-15H,16-18H2,1H3,(H,27,28)
InChIKeyKRFAQKYUWVQMIX-UHFFFAOYSA-N
XLogP6.13
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine (CID 44819634) is N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine is CN(Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine?
The InChIKey is KRFAQKYUWVQMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3/c1-29(17-20-5-3-2-4-6-20)18-21-9-7-19(8-10-21)16-28-24-13-14-27-25-15-22(26)11-12-23(24)25/h2-15H,16-18H2,1H3,(H,27,28).
What are the key properties of N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine?
N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine has a molecular weight of 401.94 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 44819634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).