4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile

C17H24N2O2S — CID 111436774

IUPAC4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCC2(O)CCSCC2)c1
InChIInChI=1S/C17H24N2O2S/c18-8-1-2-9-21-16-5-3-4-15(12-16)13-19-14-17(20)6-10-22-11-7-17/h3-5,12,19-20H,1-2,6-7,9-11,13-14H2
InChIKeyHDCJOSAHCDDZQZ-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.72
Rot. Bonds8

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

4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile (PubChem CID 111436774) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
PubChem CID111436774
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCC2(O)CCSCC2)c1
InChIInChI=1S/C17H24N2O2S/c18-8-1-2-9-21-16-5-3-4-15(12-16)13-19-14-17(20)6-10-22-11-7-17/h3-5,12,19-20H,1-2,6-7,9-11,13-14H2
InChIKeyHDCJOSAHCDDZQZ-UHFFFAOYSA-N
XLogP2.72
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
CID 111436641
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
4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119108953
3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629704
2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
CID 81130666
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile
CID 119109102
4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 119115069
4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
CID 119123544
1-[[(3-ethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60908745

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile (CID 111436774) is 4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile is N#CCCCOc1cccc(CNCC2(O)CCSCC2)c1.
What is the InChIKey of 4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile?
The InChIKey is HDCJOSAHCDDZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c18-8-1-2-9-21-16-5-3-4-15(12-16)13-19-14-17(20)6-10-22-11-7-17/h3-5,12,19-20H,1-2,6-7,9-11,13-14H2.
What are the key properties of 4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile?
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile has a molecular weight of 320.46 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 111436774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).