3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile

C14H20N2O2 — CID 61174710

IUPAC3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile
SMILESCOc1ccc(C(C)NC(C)CC#N)cc1OC
InChIInChI=1S/C14H20N2O2/c1-10(7-8-15)16-11(2)12-5-6-13(17-3)14(9-12)18-4/h5-6,9-11,16H,7H2,1-4H3
InChIKeyDRPBESVXWGBOJO-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.66
Rot. Bonds6

About 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile

3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile (PubChem CID 61174710) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile
PubChem CID61174710
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile
SMILESCOc1ccc(C(C)NC(C)CC#N)cc1OC
InChIInChI=1S/C14H20N2O2/c1-10(7-8-15)16-11(2)12-5-6-13(17-3)14(9-12)18-4/h5-6,9-11,16H,7H2,1-4H3
InChIKeyDRPBESVXWGBOJO-UHFFFAOYSA-N
XLogP2.66
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-6-methylheptan-2-amine
CID 43111176
2-[1-(3,4-dimethoxyphenyl)ethylamino]butan-1-ol
CID 43207184
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471655
3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile
CID 62647467
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725240
N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725202
3-(3-ethoxy-4-methoxyphenyl)butanenitrile
CID 135293000
4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]butyl]phenol
CID 119165275
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride
CID 175344484
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
CID 54959912
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-imidazol-1-ylpropan-2-amine
CID 43749824

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile (CID 61174710) is 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile is COc1ccc(C(C)NC(C)CC#N)cc1OC.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile?
The InChIKey is DRPBESVXWGBOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(7-8-15)16-11(2)12-5-6-13(17-3)14(9-12)18-4/h5-6,9-11,16H,7H2,1-4H3.
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile?
3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile is sourced from PubChem (CID 61174710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).