3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile

C14H21N3O — CID 55016102

IUPAC3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile
SMILESCOc1ccc(C(CN)N(C)CC(C)C#N)cc1
InChIInChI=1S/C14H21N3O/c1-11(8-15)10-17(2)14(9-16)12-4-6-13(18-3)7-5-12/h4-7,11,14H,9-10,16H2,1-3H3
InChIKeyUCWFLPNLKDMVDF-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.79
Rot. Bonds6

About 3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile

3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile (PubChem CID 55016102) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile
PubChem CID55016102
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile
SMILESCOc1ccc(C(CN)N(C)CC(C)C#N)cc1
InChIInChI=1S/C14H21N3O/c1-11(8-15)10-17(2)14(9-16)12-4-6-13(18-3)7-5-12/h4-7,11,14H,9-10,16H2,1-3H3
InChIKeyUCWFLPNLKDMVDF-UHFFFAOYSA-N
XLogP1.79
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile
CID 55016728
3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile
CID 55016148
2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile
CID 55015615
4-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]butan-2-ol
CID 113499536
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420601
1-(4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 43570775
3-(4-methoxyphenoxy)-2-methylpropanenitrile
CID 43367443
N'-[(1S)-1-(4-methoxyphenyl)propyl]-N'-methylethane-1,2-diamine
CID 94548212
N-ethyl-N-(2-ethylbutyl)-1-(4-methoxyphenyl)ethane-1,2-diamine
CID 61437202
1-(4-fluorophenyl)-N-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43271936
1-(4-methoxyphenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 16782629
1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
CID 51957413

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile (CID 55016102) is 3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile is COc1ccc(C(CN)N(C)CC(C)C#N)cc1.
What is the InChIKey of 3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile?
The InChIKey is UCWFLPNLKDMVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(8-15)10-17(2)14(9-16)12-4-6-13(18-3)7-5-12/h4-7,11,14H,9-10,16H2,1-3H3.
What are the key properties of 3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile?
3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile has a molecular weight of 247.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 55016102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).