(E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine

C21H42N2 — CID 143170155

IUPAC(E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESC/C=C/C.CC.CC.CCc1cccc(CNCCN(C)C)c1
InChIInChI=1S/C13H22N2.C4H8.2C2H6/c1-4-12-6-5-7-13(10-12)11-14-8-9-15(2)3;1-3-4-2;2*1-2/h5-7,10,14H,4,8-9,11H2,1-3H3;3-4H,1-2H3;2*1-2H3/b;4-3+;;
InChIKeyVUAVBIVICGDJTA-NXZCPFRHSA-N
MW322.58 g/mol
LogP5.53
Rot. Bonds6

About (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine

(E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 143170155) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name(E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID143170155
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Name(E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESC/C=C/C.CC.CC.CCc1cccc(CNCCN(C)C)c1
InChIInChI=1S/C13H22N2.C4H8.2C2H6/c1-4-12-6-5-7-13(10-12)11-14-8-9-15(2)3;1-3-4-2;2*1-2/h5-7,10,14H,4,8-9,11H2,1-3H3;3-4H,1-2H3;2*1-2H3/b;4-3+;;
InChIKeyVUAVBIVICGDJTA-NXZCPFRHSA-N
XLogP5.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 70966338
N-[(3-tert-butylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 59788958
CID 140622426
CID 140622426
N-[(4-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3576210
N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 83325765
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
2-(3-ethylphenyl)-N,N-dimethylethanamine
CID 68500116
N-[[3-[(dipropylamino)methyl]phenyl]methyl]propan-1-amine
CID 55070121
N',N'-diethyl-N-[[3-(methoxymethyl)phenyl]methyl]ethane-1,2-diamine
CID 54896843
N-[(2-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 62392429

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine (CID 143170155) is (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine is C/C=C/C.CC.CC.CCc1cccc(CNCCN(C)C)c1.
What is the InChIKey of (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is VUAVBIVICGDJTA-NXZCPFRHSA-N. The full InChI is InChI=1S/C13H22N2.C4H8.2C2H6/c1-4-12-6-5-7-13(10-12)11-14-8-9-15(2)3;1-3-4-2;2*1-2/h5-7,10,14H,4,8-9,11H2,1-3H3;3-4H,1-2H3;2*1-2H3/b;4-3+;;.
What are the key properties of (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
(E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 322.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 143170155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).