4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile

C12H16N2O — CID 107230942

IUPAC4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile
SMILESN#CCCCNCc1ccc(CO)cc1
InChIInChI=1S/C12H16N2O/c13-7-1-2-8-14-9-11-3-5-12(10-15)6-4-11/h3-6,14-15H,1-2,8-10H2
InChIKeyNZZUYNPOSVKBLM-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.57
Rot. Bonds6

About 4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile

4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile (PubChem CID 107230942) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile
PubChem CID107230942
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile
SMILESN#CCCCNCc1ccc(CO)cc1
InChIInChI=1S/C12H16N2O/c13-7-1-2-8-14-9-11-3-5-12(10-15)6-4-11/h3-6,14-15H,1-2,8-10H2
InChIKeyNZZUYNPOSVKBLM-UHFFFAOYSA-N
XLogP1.57
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
[4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]phenyl]methanol
CID 106045460
4-[3-(benzylamino)propoxy]butanenitrile
CID 114782907
3-[4-(hydroxymethyl)phenyl]propanenitrile
CID 84764367
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587
4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile
CID 115231672
4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 60878188
5-[(6-methyl-3-pyridinyl)methylamino]pentanenitrile
CID 62996744
5-(furan-3-ylmethylamino)pentanenitrile
CID 115611430
3-[(4-formylphenyl)methylamino]propanenitrile
CID 86109958
4-[2-(4-ethylphenyl)ethylamino]butanenitrile
CID 115231880

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile?
The IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile (CID 107230942) is 4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile.
What is the SMILES notation for 4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile?
The canonical SMILES for 4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile is N#CCCCNCc1ccc(CO)cc1.
What is the InChIKey of 4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile?
The InChIKey is NZZUYNPOSVKBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c13-7-1-2-8-14-9-11-3-5-12(10-15)6-4-11/h3-6,14-15H,1-2,8-10H2.
What are the key properties of 4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile?
4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile has a molecular weight of 204.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile is sourced from PubChem (CID 107230942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).