(3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine

C12H21NO — CID 142933385

IUPAC(3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine
SMILESCNC1CCC/C(=C\C=C(/C)OC)C1
InChIInChI=1S/C12H21NO/c1-10(14-3)7-8-11-5-4-6-12(9-11)13-2/h7-8,12-13H,4-6,9H2,1-3H3/b10-7+,11-8+
InChIKeyPRJRRKSAUATMGO-AMMQDNIMSA-N
MW195.31 g/mol
LogP2.62
Rot. Bonds3

About (3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine

(3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine (PubChem CID 142933385) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name(3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine
PubChem CID142933385
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine
SMILESCNC1CCC/C(=C\C=C(/C)OC)C1
InChIInChI=1S/C12H21NO/c1-10(14-3)7-8-11-5-4-6-12(9-11)13-2/h7-8,12-13H,4-6,9H2,1-3H3/b10-7+,11-8+
InChIKeyPRJRRKSAUATMGO-AMMQDNIMSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 123146933
1-Methoxy-4-(3-n-propylamino)propyl-1,4-cyclohexadiene
CID 13650421
1-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89688710
N-[2-(4-methoxycyclohexa-1,3-dien-1-yl)ethyl]propan-2-amine
CID 121257797
3-ethylidene-4-(1-methoxyprop-2-enylidene)-N-propylcyclohexan-1-amine
CID 123227496
3-ethyl-6-methoxy-N-(5-methylhex-5-enyl)hepta-3,5-dien-1-amine
CID 123331927
1-(3-methoxycyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 142147408
2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 142187162
(2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol
CID 142528972
2-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 144387401
3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbut-3-en-1-amine
CID 145385143
4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine
CID 166957924

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine?
The IUPAC name of (3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine (CID 142933385) is (3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine.
What is the SMILES notation for (3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine?
The canonical SMILES for (3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine is CNC1CCC/C(=C\C=C(/C)OC)C1.
What is the InChIKey of (3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine?
The InChIKey is PRJRRKSAUATMGO-AMMQDNIMSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(14-3)7-8-11-5-4-6-12(9-11)13-2/h7-8,12-13H,4-6,9H2,1-3H3/b10-7+,11-8+.
What are the key properties of (3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine?
(3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 142933385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).