3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile

C16H25N3 — CID 55020222

IUPAC3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)C(c1cccc(C)c1)C(C)N
InChIInChI=1S/C16H25N3/c1-5-19(11-13(3)10-17)16(14(4)18)15-8-6-7-12(2)9-15/h6-9,13-14,16H,5,11,18H2,1-4H3
InChIKeyYSHHPJFWTPPOEN-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.86
Rot. Bonds6

About 3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile

3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile (PubChem CID 55020222) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile
PubChem CID55020222
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)C(c1cccc(C)c1)C(C)N
InChIInChI=1S/C16H25N3/c1-5-19(11-13(3)10-17)16(14(4)18)15-8-6-7-12(2)9-15/h6-9,13-14,16H,5,11,18H2,1-4H3
InChIKeyYSHHPJFWTPPOEN-UHFFFAOYSA-N
XLogP2.86
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-ethyl-1-N-(2-methylbutyl)-1-(3-methylphenyl)propane-1,2-diamine
CID 79477378
3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile
CID 55020221
1-N-(cyclobutylmethyl)-1-N-ethyl-1-(3-methylphenyl)propane-1,2-diamine
CID 107397326
3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]-2-methylpropanenitrile
CID 55019747
N'-butan-2-yl-N'-ethyl-1-(3-methylphenyl)ethane-1,2-diamine
CID 61308741
1-(3-bromophenyl)-1-N-ethyl-1-N-(2-ethylbutyl)propane-1,2-diamine
CID 63406056
2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946394
1-N-ethyl-1-N-(2-methylbutyl)-1-phenylpropane-1,2-diamine
CID 79476713
1-(3-chlorophenyl)-1-N-ethyl-1-N-propylpropane-1,2-diamine
CID 55019355
N-(2-cyanopropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 47387967
N'-ethyl-1-(3-methylphenyl)-N'-propylethane-1,2-diamine
CID 61311067
2-[[2-amino-1-(3-methylphenyl)butyl]-ethylamino]acetamide
CID 103101288

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile (CID 55020222) is 3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)C(c1cccc(C)c1)C(C)N.
What is the InChIKey of 3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is YSHHPJFWTPPOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-5-19(11-13(3)10-17)16(14(4)18)15-8-6-7-12(2)9-15/h6-9,13-14,16H,5,11,18H2,1-4H3.
What are the key properties of 3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile?
3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 259.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 55020222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).