(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine

C17H31NS — CID 10493102

IUPAC(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
SMILESCCSCCNC(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C17H31NS/c1-6-19-13-12-18-15(3)9-10-16-14(2)8-7-11-17(16,4)5/h9-10,15,18H,6-8,11-13H2,1-5H3/b10-9+
InChIKeyOWYNBRZWLJGJPY-MDZDMXLPSA-N
MW281.51 g/mol
LogP4.80
Rot. Bonds7

About (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine

(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine (PubChem CID 10493102) has the molecular formula C17H31NS and a molecular weight of 281.51 g/mol. Its IUPAC name is (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
PubChem CID10493102
Molecular FormulaC17H31NS
Molecular Weight281.51 g/mol
Exact Mass281.22
IUPAC Name(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
SMILESCCSCCNC(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C17H31NS/c1-6-19-13-12-18-15(3)9-10-16-14(2)8-7-11-17(16,4)5/h9-10,15,18H,6-8,11-13H2,1-5H3/b10-9+
InChIKeyOWYNBRZWLJGJPY-MDZDMXLPSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-(3-Hexylthiolan-2-yl)-2,6-dimethyl-1,2-dihydropyridine
CID 126728000
(E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene
CID 145083916
(2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 164913374
(9Z,11Z)-5-[[(3S)-5-[(1Z)-buta-1,3-dienyl]-3-[(Z)-but-1-enyl]-3,4-dimethylthiolan-2-yl]methyl]-7,8-dimethylidene-1-azacyclotrideca-3,5,9,11-tetraene
CID 173022748
(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
CID 10586999
[[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate
CID 10587728
(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
CID 10731553

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The IUPAC name of (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine (CID 10493102) is (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine.
What is the SMILES notation for (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The canonical SMILES for (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine is CCSCCNC(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The InChIKey is OWYNBRZWLJGJPY-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H31NS/c1-6-19-13-12-18-15(3)9-10-16-14(2)8-7-11-17(16,4)5/h9-10,15,18H,6-8,11-13H2,1-5H3/b10-9+.
What are the key properties of (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine has a molecular weight of 281.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine is sourced from PubChem (CID 10493102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).