N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene

C39H73N3 — CID 143316731

IUPACN,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene
SMILESC=CN.CC.CC.CC.CCN(CC)CC(C)C/C(C=C(C)C)=N/C.CCc1ccccc1.CCc1ccccc1C
InChIInChI=1S/C14H28N2.C9H12.C8H10.C2H5N.3C2H6/c1-7-16(8-2)11-13(5)10-14(15-6)9-12(3)4;1-3-9-7-5-4-6-8(9)2;1-2-8-6-4-3-5-7-8;1-2-3;3*1-2/h9,13H,7-8,10-11H2,1-6H3;4-7H,3H2,1-2H3;3-7H,2H2,1H3;2H,1,3H2;3*1-2H3/b15-14+;;;;;;
InChIKeyAPYGXDLFSXCMOZ-BZTRWXGOSA-N
MW584.03 g/mol
LogP11.37
Rot. Bonds9

About N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene

N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene (PubChem CID 143316731) has the molecular formula C39H73N3 and a molecular weight of 584.03 g/mol. Its IUPAC name is N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene.

Molecular Properties

Compound NameN,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene
PubChem CID143316731
Molecular FormulaC39H73N3
Molecular Weight584.03 g/mol
Exact Mass583.58
IUPAC NameN,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene
SMILESC=CN.CC.CC.CC.CCN(CC)CC(C)C/C(C=C(C)C)=N/C.CCc1ccccc1.CCc1ccccc1C
InChIInChI=1S/C14H28N2.C9H12.C8H10.C2H5N.3C2H6/c1-7-16(8-2)11-13(5)10-14(15-6)9-12(3)4;1-3-9-7-5-4-6-8(9)2;1-2-8-6-4-3-5-7-8;1-2-3;3*1-2/h9,13H,7-8,10-11H2,1-6H3;4-7H,3H2,1-2H3;3-7H,2H2,1H3;2H,1,3H2;3*1-2H3/b15-14+;;;;;;
InChIKeyAPYGXDLFSXCMOZ-BZTRWXGOSA-N
XLogP11.37
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.03
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,5-dimethyl-1-thiophen-2-ylhex-4-en-3-imine;ethenamine;ethylbenzene;2-ethyl-1,4-dimethylbenzene
CID 143316609
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
2-amino-N-[1-(diethylamino)propan-2-yl]-3-phenylpropanamide;dihydrochloride
CID 119860539
ethene;ethylbenzene;3-ethyl-N,4-dimethylaniline;N-hex-1-en-2-yl-N',3-dimethylbut-2-enimidamide;prop-1-ene
CID 143316347
ethylbenzene;2-methylbut-2-ene
CID 145143829
carbanide;ethane;1-ethyl-2-methylbenzene;yttrium
CID 165046421
1-ethyl-2-methylbenzene;phenol
CID 161311856
4-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]aniline
CID 43458817
butane;ethane;1-ethyl-2-methylbenzene;methane
CID 144514138
acetic acid;ethane;ethylbenzene;methane
CID 159768897
1,2-diethylbenzene;ethylbenzene;molybdenum
CID 174058694
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 93164977

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene?
The IUPAC name of N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene (CID 143316731) is N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene.
What is the SMILES notation for N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene?
The canonical SMILES for N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene is C=CN.CC.CC.CC.CCN(CC)CC(C)C/C(C=C(C)C)=N/C.CCc1ccccc1.CCc1ccccc1C.
What is the InChIKey of N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene?
The InChIKey is APYGXDLFSXCMOZ-BZTRWXGOSA-N. The full InChI is InChI=1S/C14H28N2.C9H12.C8H10.C2H5N.3C2H6/c1-7-16(8-2)11-13(5)10-14(15-6)9-12(3)4;1-3-9-7-5-4-6-8(9)2;1-2-8-6-4-3-5-7-8;1-2-3;3*1-2/h9,13H,7-8,10-11H2,1-6H3;4-7H,3H2,1-2H3;3-7H,2H2,1H3;2H,1,3H2;3*1-2H3/b15-14+;;;;;;.
What are the key properties of N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene?
N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene has a molecular weight of 584.03 g/mol, XLogP of 11.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2,6-dimethyl-4-methyliminohept-5-en-1-amine;ethane;ethenamine;ethylbenzene;1-ethyl-2-methylbenzene is sourced from PubChem (CID 143316731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).