(E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine

C12H23NO — CID 155138362

IUPAC(E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine
SMILESC/C=C(\C)[C@@H](NOC)C1CCCCC1
InChIInChI=1S/C12H23NO/c1-4-10(2)12(13-14-3)11-8-6-5-7-9-11/h4,11-13H,5-9H2,1-3H3/b10-4+/t12-/m1/s1
InChIKeyCHDCNMIJWCLIPT-LHJMJDNXSA-N
MW197.32 g/mol
LogP3.05
Rot. Bonds4

About (E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine

(E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine (PubChem CID 155138362) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine.

Molecular Properties

Compound Name(E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine
PubChem CID155138362
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine
SMILESC/C=C(\C)[C@@H](NOC)C1CCCCC1
InChIInChI=1S/C12H23NO/c1-4-10(2)12(13-14-3)11-8-6-5-7-9-11/h4,11-13H,5-9H2,1-3H3/b10-4+/t12-/m1/s1
InChIKeyCHDCNMIJWCLIPT-LHJMJDNXSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine?
The IUPAC name of (E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine (CID 155138362) is (E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine.
What is the SMILES notation for (E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine?
The canonical SMILES for (E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine is C/C=C(\C)[C@@H](NOC)C1CCCCC1.
What is the InChIKey of (E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine?
The InChIKey is CHDCNMIJWCLIPT-LHJMJDNXSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-10(2)12(13-14-3)11-8-6-5-7-9-11/h4,11-13H,5-9H2,1-3H3/b10-4+/t12-/m1/s1.
What are the key properties of (E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine?
(E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine has a molecular weight of 197.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-cyclohexyl-N-methoxy-2-methylbut-2-en-1-amine is sourced from PubChem (CID 155138362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).