3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile

C14H21N3 — CID 55016365

IUPAC3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)C(CN)c1ccc(C)cc1
InChIInChI=1S/C14H21N3/c1-3-17(10-4-9-15)14(11-16)13-7-5-12(2)6-8-13/h5-8,14H,3-4,10-11,16H2,1-2H3
InChIKeySJAUWUBAYKHAHX-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.23
Rot. Bonds6

About 3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile

3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile (PubChem CID 55016365) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile
PubChem CID55016365
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)C(CN)c1ccc(C)cc1
InChIInChI=1S/C14H21N3/c1-3-17(10-4-9-15)14(11-16)13-7-5-12(2)6-8-13/h5-8,14H,3-4,10-11,16H2,1-2H3
InChIKeySJAUWUBAYKHAHX-UHFFFAOYSA-N
XLogP2.23
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

N-ethyl-1-(4-methylphenyl)-N-propylethane-1,2-diamine
CID 43268554
3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile
CID 55022708
3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile
CID 63225261
N,N-bis(2-methoxyethyl)-1-(4-methylphenyl)ethane-1,2-diamine
CID 60709846
N-ethyl-1-(4-ethylphenyl)-N-propylethane-1,2-diamine
CID 43268550
N-butyl-1-[4-(difluoromethyl)phenyl]-N-ethylethane-1,2-diamine
CID 115524220
3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile
CID 55016260
1-(4-tert-butylphenyl)-N,N-diethylethane-1,2-diamine
CID 16642736
3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile
CID 55015549
1-(4-bromophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 63404268
N-butyl-1-(4-tert-butylphenyl)-N-ethylethane-1,2-diamine
CID 43079217
1-(4-chlorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 62002195

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile (CID 55016365) is 3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile is CCN(CCC#N)C(CN)c1ccc(C)cc1.
What is the InChIKey of 3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile?
The InChIKey is SJAUWUBAYKHAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-3-17(10-4-9-15)14(11-16)13-7-5-12(2)6-8-13/h5-8,14H,3-4,10-11,16H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile?
3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile has a molecular weight of 231.34 g/mol, XLogP of 2.23, 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-(4-methylphenyl)ethyl]-ethylamino]propanenitrile is sourced from PubChem (CID 55016365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).