N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine

C26H27N3 — CID 70920378

IUPACN-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine
SMILESCCc1ccc2c(NCc3cccc(CNCc4ccccc4)c3)ccnc2c1
InChIInChI=1S/C26H27N3/c1-2-20-11-12-24-25(13-14-28-26(24)16-20)29-19-23-10-6-9-22(15-23)18-27-17-21-7-4-3-5-8-21/h3-16,27H,2,17-19H2,1H3,(H,28,29)
InChIKeyINJXMRTUDSRMJJ-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.70
Rot. Bonds8

About N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine

N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine (PubChem CID 70920378) has the molecular formula C26H27N3 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine.

Molecular Properties

Compound NameN-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine
PubChem CID70920378
Molecular FormulaC26H27N3
Molecular Weight381.52 g/mol
Exact Mass381.22
IUPAC NameN-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine
SMILESCCc1ccc2c(NCc3cccc(CNCc4ccccc4)c3)ccnc2c1
InChIInChI=1S/C26H27N3/c1-2-20-11-12-24-25(13-14-28-26(24)16-20)29-19-23-10-6-9-22(15-23)18-27-17-21-7-4-3-5-8-21/h3-16,27H,2,17-19H2,1H3,(H,28,29)
InChIKeyINJXMRTUDSRMJJ-UHFFFAOYSA-N
XLogP5.70
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine?
The IUPAC name of N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine (CID 70920378) is N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine.
What is the SMILES notation for N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine?
The canonical SMILES for N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine is CCc1ccc2c(NCc3cccc(CNCc4ccccc4)c3)ccnc2c1.
What is the InChIKey of N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine?
The InChIKey is INJXMRTUDSRMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3/c1-2-20-11-12-24-25(13-14-28-26(24)16-20)29-19-23-10-6-9-22(15-23)18-27-17-21-7-4-3-5-8-21/h3-16,27H,2,17-19H2,1H3,(H,28,29).
What are the key properties of N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine?
N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine has a molecular weight of 381.52 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine is sourced from PubChem (CID 70920378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).