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

C15H23N3O — CID 55016148

IUPAC3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile
SMILESCOc1ccc(C(C(C)N)N(C)CC(C)C#N)cc1
InChIInChI=1S/C15H23N3O/c1-11(9-16)10-18(3)15(12(2)17)13-5-7-14(19-4)8-6-13/h5-8,11-12,15H,10,17H2,1-4H3
InChIKeyDKBYKPZNYQMAPN-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.17
Rot. Bonds6

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

3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile (PubChem CID 55016148) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile
PubChem CID55016148
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile
SMILESCOc1ccc(C(C(C)N)N(C)CC(C)C#N)cc1
InChIInChI=1S/C15H23N3O/c1-11(9-16)10-18(3)15(12(2)17)13-5-7-14(19-4)8-6-13/h5-8,11-12,15H,10,17H2,1-4H3
InChIKeyDKBYKPZNYQMAPN-UHFFFAOYSA-N
XLogP2.17
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile
CID 55016102
1-(4-methoxyphenyl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine
CID 55016192
3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]-2-methylpropanenitrile
CID 55019747
2-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-N-methylacetamide
CID 55016193
1-(4-methoxyphenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 16782629
1-N-(1-cyclopropylethyl)-1-(4-methoxyphenyl)-1-N-methylpropane-1,2-diamine
CID 55016241
3-(4-methoxyphenoxy)-2-methylpropanenitrile
CID 43367443
1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
CID 51957413
1-N-butan-2-yl-1-(4-methoxyphenyl)-1-N-methylbutane-1,2-diamine
CID 55016003
3-(4-methoxyphenyl)butan-2-amine
CID 54524041
3-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 55149256
1-(4-methoxyphenyl)-N'-methyl-N'-pentan-2-ylethane-1,2-diamine
CID 43572006

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile (CID 55016148) is 3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile is COc1ccc(C(C(C)N)N(C)CC(C)C#N)cc1.
What is the InChIKey of 3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile?
The InChIKey is DKBYKPZNYQMAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11(9-16)10-18(3)15(12(2)17)13-5-7-14(19-4)8-6-13/h5-8,11-12,15H,10,17H2,1-4H3.
What are the key properties of 3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile?
3-[[2-amino-1-(4-methoxyphenyl)propyl]-methylamino]-2-methylpropanenitrile has a molecular weight of 261.37 g/mol, XLogP of 2.17, 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)propyl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 55016148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).