5-[(3-methoxyphenyl)methylamino]pentanenitrile

C13H18N2O — CID 60690756

IUPAC5-[(3-methoxyphenyl)methylamino]pentanenitrile
SMILESCOc1cccc(CNCCCCC#N)c1
InChIInChI=1S/C13H18N2O/c1-16-13-7-5-6-12(10-13)11-15-9-4-2-3-8-14/h5-7,10,15H,2-4,9,11H2,1H3
InChIKeyCQCWODLSUXMYJH-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.48
Rot. Bonds7

About 5-[(3-methoxyphenyl)methylamino]pentanenitrile

5-[(3-methoxyphenyl)methylamino]pentanenitrile (PubChem CID 60690756) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methylamino]pentanenitrile
PubChem CID60690756
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name5-[(3-methoxyphenyl)methylamino]pentanenitrile
SMILESCOc1cccc(CNCCCCC#N)c1
InChIInChI=1S/C13H18N2O/c1-16-13-7-5-6-12(10-13)11-15-9-4-2-3-8-14/h5-7,10,15H,2-4,9,11H2,1H3
InChIKeyCQCWODLSUXMYJH-UHFFFAOYSA-N
XLogP2.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.48
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

5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 106844685
3-[(3-methoxyphenyl)methylamino]propane-1-thiol
CID 115224939
3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 114293504
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentanenitrile
CID 119115289
N'-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239709
N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239417
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 65024523
3-[(3-phenoxyphenyl)methylamino]propanenitrile
CID 28728151

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methylamino]pentanenitrile?
The IUPAC name of 5-[(3-methoxyphenyl)methylamino]pentanenitrile (CID 60690756) is 5-[(3-methoxyphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 5-[(3-methoxyphenyl)methylamino]pentanenitrile?
The canonical SMILES for 5-[(3-methoxyphenyl)methylamino]pentanenitrile is COc1cccc(CNCCCCC#N)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methylamino]pentanenitrile?
The InChIKey is CQCWODLSUXMYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-16-13-7-5-6-12(10-13)11-15-9-4-2-3-8-14/h5-7,10,15H,2-4,9,11H2,1H3.
What are the key properties of 5-[(3-methoxyphenyl)methylamino]pentanenitrile?
5-[(3-methoxyphenyl)methylamino]pentanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 60690756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).