4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile

C21H22N4 — CID 121250406

IUPAC4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile
SMILESCc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
InChIInChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)
InChIKeyGMHLRRHIOCDMQV-UHFFFAOYSA-N
MW330.44 g/mol
LogP3.64
Rot. Bonds5

About 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile

4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile (PubChem CID 121250406) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile
PubChem CID121250406
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile
SMILESCc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
InChIInChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)
InChIKeyGMHLRRHIOCDMQV-UHFFFAOYSA-N
XLogP3.64
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile (CID 121250406) is 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile is Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N.
What is the InChIKey of 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile?
The InChIKey is GMHLRRHIOCDMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25).
What are the key properties of 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile?
4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile has a molecular weight of 330.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 121250406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).