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

C15H23N3 — CID 55020221

IUPAC3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)C(CN)c1cccc(C)c1
InChIInChI=1S/C15H23N3/c1-4-18(11-13(3)9-16)15(10-17)14-7-5-6-12(2)8-14/h5-8,13,15H,4,10-11,17H2,1-3H3
InChIKeyJZHFCVOIAVMJBR-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.48
Rot. Bonds6

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

3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile (PubChem CID 55020221) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile
PubChem CID55020221
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)C(CN)c1cccc(C)c1
InChIInChI=1S/C15H23N3/c1-4-18(11-13(3)9-16)15(10-17)14-7-5-6-12(2)8-14/h5-8,13,15H,4,10-11,17H2,1-3H3
InChIKeyJZHFCVOIAVMJBR-UHFFFAOYSA-N
XLogP2.48
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-amino-1-(3-methylphenyl)propyl]-ethylamino]-2-methylpropanenitrile
CID 55020222
N-butan-2-yl-N-methyl-1-(3-methylphenyl)ethane-1,2-diamine
CID 43272724
1-(3-methylphenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269372
1-(3-ethoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 60874089
N'-butan-2-yl-N'-ethyl-1-(3-methylphenyl)ethane-1,2-diamine
CID 61308741
N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 79481720
N-ethyl-N-(2-methylbutyl)-1-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 79481710
(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
CID 9450069
N,N,3-trimethyl-1-(3-methylphenyl)butane-1,4-diamine
CID 116905510
N-(2-cyanopropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 47387967
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
1-(3-chloro-4-methylphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 106817259

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile (CID 55020221) is 3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)C(CN)c1cccc(C)c1.
What is the InChIKey of 3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is JZHFCVOIAVMJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-4-18(11-13(3)9-16)15(10-17)14-7-5-6-12(2)8-14/h5-8,13,15H,4,10-11,17H2,1-3H3.
What are the key properties of 3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile?
3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 245.37 g/mol, XLogP of 2.48, 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)ethyl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 55020221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).