6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine

C22H35NO2 — CID 155139307

IUPAC6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine
SMILESCOc1ccc(C(C)(C)CC(C=C(C)C)NCC2CCOCC2)cc1
InChIInChI=1S/C22H35NO2/c1-17(2)14-20(23-16-18-10-12-25-13-11-18)15-22(3,4)19-6-8-21(24-5)9-7-19/h6-9,14,18,20,23H,10-13,15-16H2,1-5H3
InChIKeyBBZQUNQCFIGAKJ-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.71
Rot. Bonds8

About 6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine

6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine (PubChem CID 155139307) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine
PubChem CID155139307
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine
SMILESCOc1ccc(C(C)(C)CC(C=C(C)C)NCC2CCOCC2)cc1
InChIInChI=1S/C22H35NO2/c1-17(2)14-20(23-16-18-10-12-25-13-11-18)15-22(3,4)19-6-8-21(24-5)9-7-19/h6-9,14,18,20,23H,10-13,15-16H2,1-5H3
InChIKeyBBZQUNQCFIGAKJ-UHFFFAOYSA-N
XLogP4.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The IUPAC name of 6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine (CID 155139307) is 6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine.
What is the SMILES notation for 6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The canonical SMILES for 6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine is COc1ccc(C(C)(C)CC(C=C(C)C)NCC2CCOCC2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The InChIKey is BBZQUNQCFIGAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-17(2)14-20(23-16-18-10-12-25-13-11-18)15-22(3,4)19-6-8-21(24-5)9-7-19/h6-9,14,18,20,23H,10-13,15-16H2,1-5H3.
What are the key properties of 6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine has a molecular weight of 345.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine is sourced from PubChem (CID 155139307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).