4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile

C19H22N2O — CID 119108791

IUPAC4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
SMILESCc1ccc(CNCc2cccc(OCCCC#N)c2)cc1
InChIInChI=1S/C19H22N2O/c1-16-7-9-17(10-8-16)14-21-15-18-5-4-6-19(13-18)22-12-3-2-11-20/h4-10,13,21H,2-3,12,14-15H2,1H3
InChIKeyKJEMSUVDOOZPKI-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.97
Rot. Bonds8

About 4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile

4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile (PubChem CID 119108791) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
PubChem CID119108791
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
SMILESCc1ccc(CNCc2cccc(OCCCC#N)c2)cc1
InChIInChI=1S/C19H22N2O/c1-16-7-9-17(10-8-16)14-21-15-18-5-4-6-19(13-18)22-12-3-2-11-20/h4-10,13,21H,2-3,12,14-15H2,1H3
InChIKeyKJEMSUVDOOZPKI-UHFFFAOYSA-N
XLogP3.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
CID 119108793
N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
CID 119109040
4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108900
3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
CID 119109098
4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119108851
4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
CID 60957812
1-(3-butoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 54804115
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
CID 119123544
4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119123788

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile (CID 119108791) is 4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile is Cc1ccc(CNCc2cccc(OCCCC#N)c2)cc1.
What is the InChIKey of 4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile?
The InChIKey is KJEMSUVDOOZPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-16-7-9-17(10-8-16)14-21-15-18-5-4-6-19(13-18)22-12-3-2-11-20/h4-10,13,21H,2-3,12,14-15H2,1H3.
What are the key properties of 4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile?
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile has a molecular weight of 294.40 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119108791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).