3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile

C14H21N3 — CID 55018083

IUPAC3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile
SMILESCc1ccccc1C(C(C)N)N(C)CCC#N
InChIInChI=1S/C14H21N3/c1-11-7-4-5-8-13(11)14(12(2)16)17(3)10-6-9-15/h4-5,7-8,12,14H,6,10,16H2,1-3H3
InChIKeyBAXXHNZLMDWIKY-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.23
Rot. Bonds5

About 3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile

3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile (PubChem CID 55018083) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile
PubChem CID55018083
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile
SMILESCc1ccccc1C(C(C)N)N(C)CCC#N
InChIInChI=1S/C14H21N3/c1-11-7-4-5-8-13(11)14(12(2)16)17(3)10-6-9-15/h4-5,7-8,12,14H,6,10,16H2,1-3H3
InChIKeyBAXXHNZLMDWIKY-UHFFFAOYSA-N
XLogP2.23
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile
CID 55022343
3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile
CID 55022271
1-N-methyl-1-(2-methylphenyl)-1-N-(2-methylsulfanylethyl)propane-1,2-diamine
CID 112657415
1-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]-2-methylpropan-2-ol
CID 79385263
3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
CID 55016997
3-[2-(1-aminoethyl)-N-methylanilino]propanenitrile
CID 43188866
1-N-methyl-1-(2-methylphenyl)-1-N-(thiophen-3-ylmethyl)propane-1,2-diamine
CID 55018087
1-N-ethyl-1-(2-methylphenyl)-1-N-propan-2-ylpropane-1,2-diamine
CID 55018276
1-N-methyl-1-(2-methylphenyl)-1-N-pentan-2-ylpropane-1,2-diamine
CID 55018279
1-(2-methylphenyl)-1-N-(2-methylpropyl)-1-N-propan-2-ylpropane-1,2-diamine
CID 55018331
N,N,2-trimethyl-1-(2-methylphenyl)butane-1,4-diamine
CID 116905402
bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride
CID 134129357

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile (CID 55018083) is 3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile is Cc1ccccc1C(C(C)N)N(C)CCC#N.
What is the InChIKey of 3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile?
The InChIKey is BAXXHNZLMDWIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-11-7-4-5-8-13(11)14(12(2)16)17(3)10-6-9-15/h4-5,7-8,12,14H,6,10,16H2,1-3H3.
What are the key properties of 3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile?
3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile has a molecular weight of 231.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(2-methylphenyl)propyl]-methylamino]propanenitrile is sourced from PubChem (CID 55018083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).