4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine

C21H31NO — CID 138519047

IUPAC4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine
SMILESCOC1=CCC(N(C/C=C/c2ccccc2)CCC(C)C)CC1
InChIInChI=1S/C21H31NO/c1-18(2)15-17-22(20-11-13-21(23-3)14-12-20)16-7-10-19-8-5-4-6-9-19/h4-10,13,18,20H,11-12,14-17H2,1-3H3/b10-7+
InChIKeyIDJSRJXQMRTONF-JXMROGBWSA-N
MW313.49 g/mol
LogP5.13
Rot. Bonds8

About 4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine

4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine (PubChem CID 138519047) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine
PubChem CID138519047
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine
SMILESCOC1=CCC(N(C/C=C/c2ccccc2)CCC(C)C)CC1
InChIInChI=1S/C21H31NO/c1-18(2)15-17-22(20-11-13-21(23-3)14-12-20)16-7-10-19-8-5-4-6-9-19/h4-10,13,18,20H,11-12,14-17H2,1-3H3/b10-7+
InChIKeyIDJSRJXQMRTONF-JXMROGBWSA-N
XLogP5.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine?
The IUPAC name of 4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine (CID 138519047) is 4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine.
What is the SMILES notation for 4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine?
The canonical SMILES for 4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine is COC1=CCC(N(C/C=C/c2ccccc2)CCC(C)C)CC1.
What is the InChIKey of 4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine?
The InChIKey is IDJSRJXQMRTONF-JXMROGBWSA-N. The full InChI is InChI=1S/C21H31NO/c1-18(2)15-17-22(20-11-13-21(23-3)14-12-20)16-7-10-19-8-5-4-6-9-19/h4-10,13,18,20H,11-12,14-17H2,1-3H3/b10-7+.
What are the key properties of 4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine?
4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine has a molecular weight of 313.49 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(3-methylbutyl)-N-[(E)-3-phenylprop-2-enyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 138519047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).