N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane

C28H50N2 — CID 143170387

IUPACN'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane
SMILESCC.CC.CCCC.CCc1cccc(CN(CCN(C)C)Cc2ccccc2)c1
InChIInChI=1S/C20H28N2.C4H10.2C2H6/c1-4-18-11-8-12-20(15-18)17-22(14-13-21(2)3)16-19-9-6-5-7-10-19;1-3-4-2;2*1-2/h5-12,15H,4,13-14,16-17H2,1-3H3;3-4H2,1-2H3;2*1-2H3
InChIKeyNYRFKEPALFWIDV-UHFFFAOYSA-N
MW414.72 g/mol
LogP7.67
Rot. Bonds9

About N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane

N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane (PubChem CID 143170387) has the molecular formula C28H50N2 and a molecular weight of 414.72 g/mol. Its IUPAC name is N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane.

Molecular Properties

Compound NameN'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane
PubChem CID143170387
Molecular FormulaC28H50N2
Molecular Weight414.72 g/mol
Exact Mass414.40
IUPAC NameN'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane
SMILESCC.CC.CCCC.CCc1cccc(CN(CCN(C)C)Cc2ccccc2)c1
InChIInChI=1S/C20H28N2.C4H10.2C2H6/c1-4-18-11-8-12-20(15-18)17-22(14-13-21(2)3)16-19-9-6-5-7-10-19;1-3-4-2;2*1-2/h5-12,15H,4,13-14,16-17H2,1-3H3;3-4H2,1-2H3;2*1-2H3
InChIKeyNYRFKEPALFWIDV-UHFFFAOYSA-N
XLogP7.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(3-ethylphenyl)methyl]-N,N-dimethyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 70827105
N'-[(2,6-dichlorophenyl)methyl]-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 70827284
butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane
CID 143170289
N'-[(3-ethylphenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 70827126
N'-(cyclohexen-1-ylmethyl)-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;ethane
CID 143169947
2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile;ethane
CID 143170148
3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
N'-[(2-ethylphenyl)methyl]-N,N-dimethyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 70827104
N-benzyl-N-[(3-ethylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;ethane
CID 143170220
N-benzyl-N-[(3-ethylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 143169976
N-benzyl-N-[(3-ethylphenyl)methyl]-2-piperidin-1-ylethanamine;ethane
CID 143170210
N,N-dibenzylpropan-1-amine
CID 10840212

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane?
The IUPAC name of N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane (CID 143170387) is N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane.
What is the SMILES notation for N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane?
The canonical SMILES for N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane is CC.CC.CCCC.CCc1cccc(CN(CCN(C)C)Cc2ccccc2)c1.
What is the InChIKey of N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane?
The InChIKey is NYRFKEPALFWIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2.C4H10.2C2H6/c1-4-18-11-8-12-20(15-18)17-22(14-13-21(2)3)16-19-9-6-5-7-10-19;1-3-4-2;2*1-2/h5-12,15H,4,13-14,16-17H2,1-3H3;3-4H2,1-2H3;2*1-2H3.
What are the key properties of N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane?
N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane has a molecular weight of 414.72 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane is sourced from PubChem (CID 143170387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).