3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile

C14H21N3 — CID 63225261

IUPAC3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile
SMILESCc1ccc(C(CN)N(C)C(C)CC#N)cc1
InChIInChI=1S/C14H21N3/c1-11-4-6-13(7-5-11)14(10-16)17(3)12(2)8-9-15/h4-7,12,14H,8,10,16H2,1-3H3
InChIKeyJYKDYAAWMQIGDT-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.23
Rot. Bonds5

About 3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile

3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile (PubChem CID 63225261) 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]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile
PubChem CID63225261
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile
SMILESCc1ccc(C(CN)N(C)C(C)CC#N)cc1
InChIInChI=1S/C14H21N3/c1-11-4-6-13(7-5-11)14(10-16)17(3)12(2)8-9-15/h4-7,12,14H,8,10,16H2,1-3H3
InChIKeyJYKDYAAWMQIGDT-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

N-methyl-1-(4-methylphenyl)-N-pentan-2-ylethane-1,2-diamine
CID 43571950
N-methyl-1-(4-methylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 16786109
3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile
CID 55016365
3-(N,4-dimethylanilino)butanenitrile
CID 82111722
N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 112657591
N-butan-2-yl-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 43272751
3-(2-amino-N,4-dimethylanilino)butanenitrile
CID 63225776
1-[4-(difluoromethyl)phenyl]-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 115524252
N-ethyl-1-(4-methylphenyl)-N-propylethane-1,2-diamine
CID 43268554
N-cyclopropyl-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 43264750
N-butan-2-yl-N-methyl-1-(3-methylphenyl)ethane-1,2-diamine
CID 43272724
1-(4-bromophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 63404268

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile?
The IUPAC name of 3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile (CID 63225261) is 3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile is Cc1ccc(C(CN)N(C)C(C)CC#N)cc1.
What is the InChIKey of 3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile?
The InChIKey is JYKDYAAWMQIGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-11-4-6-13(7-5-11)14(10-16)17(3)12(2)8-9-15/h4-7,12,14H,8,10,16H2,1-3H3.
What are the key properties of 3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile?
3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile 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-(4-methylphenyl)ethyl]-methylamino]butanenitrile is sourced from PubChem (CID 63225261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).