5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile

C13H18N2O2 — CID 106840557

IUPAC5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCCCCO)cc1C#N
InChIInChI=1S/C13H18N2O2/c1-17-13-5-4-11(8-12(13)9-14)10-15-6-2-3-7-16/h4-5,8,15-16H,2-3,6-7,10H2,1H3
InChIKeyHEUVDSOTOQKUCZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.43
Rot. Bonds7

About 5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile

5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile (PubChem CID 106840557) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
PubChem CID106840557
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCCCCO)cc1C#N
InChIInChI=1S/C13H18N2O2/c1-17-13-5-4-11(8-12(13)9-14)10-15-6-2-3-7-16/h4-5,8,15-16H,2-3,6-7,10H2,1H3
InChIKeyHEUVDSOTOQKUCZ-UHFFFAOYSA-N
XLogP1.43
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.43
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

2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
CID 107267897
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
2-methoxy-5-[[3-(2-methoxyethoxy)propylamino]methyl]benzonitrile
CID 65336445
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
CID 106840868
3-[(3-cyano-4-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65341239
5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 111466492

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile (CID 106840557) is 5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile is COc1ccc(CNCCCCO)cc1C#N.
What is the InChIKey of 5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is HEUVDSOTOQKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-13-5-4-11(8-12(13)9-14)10-15-6-2-3-7-16/h4-5,8,15-16H,2-3,6-7,10H2,1H3.
What are the key properties of 5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile?
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106840557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).