4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile

C19H22N2O2 — CID 119123747

IUPAC4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCc2cccc(CO)c2)c1
InChIInChI=1S/C19H22N2O2/c20-9-1-2-10-23-19-8-4-6-17(12-19)14-21-13-16-5-3-7-18(11-16)15-22/h3-8,11-12,21-22H,1-2,10,13-15H2
InChIKeyGHPKRXSAGUZBTK-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.15
Rot. Bonds9

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

4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile (PubChem CID 119123747) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
PubChem CID119123747
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCc2cccc(CO)c2)c1
InChIInChI=1S/C19H22N2O2/c20-9-1-2-10-23-19-8-4-6-17(12-19)14-21-13-16-5-3-7-18(11-16)15-22/h3-8,11-12,21-22H,1-2,10,13-15H2
InChIKeyGHPKRXSAGUZBTK-UHFFFAOYSA-N
XLogP3.15
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.15
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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Related Compounds

5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
CID 119108793
3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
CID 119109098
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108900
4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile
CID 119108897
N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
CID 119109040
4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119109007
4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119108851
4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
CID 119123544
4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile
CID 119108890

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile (CID 119123747) is 4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile is N#CCCCOc1cccc(CNCc2cccc(CO)c2)c1.
What is the InChIKey of 4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile?
The InChIKey is GHPKRXSAGUZBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c20-9-1-2-10-23-19-8-4-6-17(12-19)14-21-13-16-5-3-7-18(11-16)15-22/h3-8,11-12,21-22H,1-2,10,13-15H2.
What are the key properties of 4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile?
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile has a molecular weight of 310.40 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119123747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).