3-[(3-ethoxyphenyl)methylamino]propanenitrile

C12H16N2O — CID 60872565

IUPAC3-[(3-ethoxyphenyl)methylamino]propanenitrile
SMILESCCOc1cccc(CNCCC#N)c1
InChIInChI=1S/C12H16N2O/c1-2-15-12-6-3-5-11(9-12)10-14-8-4-7-13/h3,5-6,9,14H,2,4,8,10H2,1H3
InChIKeyQQQDUYCQWWURES-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.09
Rot. Bonds6

About 3-[(3-ethoxyphenyl)methylamino]propanenitrile

3-[(3-ethoxyphenyl)methylamino]propanenitrile (PubChem CID 60872565) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[(3-ethoxyphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-ethoxyphenyl)methylamino]propanenitrile
PubChem CID60872565
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[(3-ethoxyphenyl)methylamino]propanenitrile
SMILESCCOc1cccc(CNCCC#N)c1
InChIInChI=1S/C12H16N2O/c1-2-15-12-6-3-5-11(9-12)10-14-8-4-7-13/h3,5-6,9,14H,2,4,8,10H2,1H3
InChIKeyQQQDUYCQWWURES-UHFFFAOYSA-N
XLogP2.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.09
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

N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
CID 63654869
3-[(3-phenoxyphenyl)methylamino]propanenitrile
CID 28728151
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
CID 60873507
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
2-[2-[(3-ethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295669
N-[(3-ethoxyphenyl)methyl]-2-ethylsulfonylethanamine
CID 60871815
N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
CID 60895275
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
5-[(3-ethoxyphenyl)methylamino]pentan-1-ol
CID 17206726

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyphenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(3-ethoxyphenyl)methylamino]propanenitrile (CID 60872565) is 3-[(3-ethoxyphenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(3-ethoxyphenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(3-ethoxyphenyl)methylamino]propanenitrile is CCOc1cccc(CNCCC#N)c1.
What is the InChIKey of 3-[(3-ethoxyphenyl)methylamino]propanenitrile?
The InChIKey is QQQDUYCQWWURES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-15-12-6-3-5-11(9-12)10-14-8-4-7-13/h3,5-6,9,14H,2,4,8,10H2,1H3.
What are the key properties of 3-[(3-ethoxyphenyl)methylamino]propanenitrile?
3-[(3-ethoxyphenyl)methylamino]propanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxyphenyl)methylamino]propanenitrile is sourced from PubChem (CID 60872565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).