(Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal

C12H21NO — CID 163767323

IUPAC(Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal
SMILESCN/C(C=O)=C\CC1CCC(C)CC1
InChIInChI=1S/C12H21NO/c1-10-3-5-11(6-4-10)7-8-12(9-14)13-2/h8-11,13H,3-7H2,1-2H3/b12-8-
InChIKeyMDLQDGMPSYHAJG-WQLSENKSSA-N
MW195.31 g/mol
LogP2.51
Rot. Bonds4

About (Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal

(Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal (PubChem CID 163767323) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal.

Molecular Properties

Compound Name(Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal
PubChem CID163767323
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal
SMILESCN/C(C=O)=C\CC1CCC(C)CC1
InChIInChI=1S/C12H21NO/c1-10-3-5-11(6-4-10)7-8-12(9-14)13-2/h8-11,13H,3-7H2,1-2H3/b12-8-
InChIKeyMDLQDGMPSYHAJG-WQLSENKSSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal
CID 173408672
N-(cyclopropylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 63001385
1-methyl-4-[3-methyl-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 54111448
3-methylbut-2-enylcyclopropane
CID 12663410
(E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane
CID 144642365
N-methyl-2-[(3-methylcyclopentyl)methylamino]acetamide
CID 107412602
3-methyl-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine
CID 107899968
4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carbaldehyde
CID 88960002
2-(4-methylcyclohexyl)acetamide;hydrochloride
CID 169091321
N-cyclopropyl-N-methyl-2-[(4-methylcyclohexyl)methylamino]acetamide
CID 55173315
2-(cyclopropylmethylamino)-N-methyl-N-(4-methylcyclohexyl)acetamide;hydrochloride
CID 119689921
2,2-dimethyl-N-[(4-methylcyclohexyl)methyl]propan-1-amine
CID 63001387

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal?
The IUPAC name of (Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal (CID 163767323) is (Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal.
What is the SMILES notation for (Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal?
The canonical SMILES for (Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal is CN/C(C=O)=C\CC1CCC(C)CC1.
What is the InChIKey of (Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal?
The InChIKey is MDLQDGMPSYHAJG-WQLSENKSSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-3-5-11(6-4-10)7-8-12(9-14)13-2/h8-11,13H,3-7H2,1-2H3/b12-8-.
What are the key properties of (Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal?
(Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal has a molecular weight of 195.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(methylamino)-4-(4-methylcyclohexyl)but-2-enal is sourced from PubChem (CID 163767323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).