4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile

C25H22N4O — CID 146025981

IUPAC4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile
SMILESCc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(CN)c3)ccc12
InChIInChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29)
InChIKeyPKODNLRUHCVLDH-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.70
Rot. Bonds5

About 4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile

4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile (PubChem CID 146025981) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile
PubChem CID146025981
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile
SMILESCc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(CN)c3)ccc12
InChIInChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29)
InChIKeyPKODNLRUHCVLDH-UHFFFAOYSA-N
XLogP4.70
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile (CID 146025981) is 4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile is Cc1cc(N)nc2cc(-c3ccc(OCc4ccc(C#N)cc4)c(CN)c3)ccc12.
What is the InChIKey of 4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile?
The InChIKey is PKODNLRUHCVLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29).
What are the key properties of 4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile?
4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile has a molecular weight of 394.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 146025981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).