3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile

C16H24N2O2 — CID 62647467

IUPAC3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile
SMILESCCC(CC#N)NC(C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H24N2O2/c1-5-14(8-9-17)18-12(2)10-13-6-7-15(19-3)16(11-13)20-4/h6-7,11-12,14,18H,5,8,10H2,1-4H3
InChIKeyYOAJADJDSBWLDU-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.92
Rot. Bonds8

About 3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile

3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile (PubChem CID 62647467) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile
PubChem CID62647467
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile
SMILESCCC(CC#N)NC(C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H24N2O2/c1-5-14(8-9-17)18-12(2)10-13-6-7-15(19-3)16(11-13)20-4/h6-7,11-12,14,18H,5,8,10H2,1-4H3
InChIKeyYOAJADJDSBWLDU-UHFFFAOYSA-N
XLogP2.92
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-hydroxyphenyl)propan-2-ylamino]pentanenitrile
CID 113322888
3-[1-(4-fluorophenyl)propan-2-ylamino]pentanenitrile
CID 55142071
3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile
CID 61174710
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-1-methoxy-3-methylbutan-2-amine
CID 65047306
2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propanamide
CID 43545329
1-(3,4-dimethoxyphenyl)-N-prop-2-ynylpropan-2-amine
CID 43200513
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile
CID 62646050
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile (CID 62647467) is 3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile is CCC(CC#N)NC(C)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile?
The InChIKey is YOAJADJDSBWLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-5-14(8-9-17)18-12(2)10-13-6-7-15(19-3)16(11-13)20-4/h6-7,11-12,14,18H,5,8,10H2,1-4H3.
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile?
3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile has a molecular weight of 276.38 g/mol, XLogP of 2.92, 8 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)propan-2-ylamino]pentanenitrile is sourced from PubChem (CID 62647467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).