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

C21H32ClNO — CID 155139081

IUPAC6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)NCC1CCOCC1
InChIInChI=1S/C21H32ClNO/c1-16(2)13-20(23-15-17-9-11-24-12-10-17)14-21(3,4)18-5-7-19(22)8-6-18/h5-8,13,17,20,23H,9-12,14-15H2,1-4H3
InChIKeyKORRLJZAMMVANA-UHFFFAOYSA-N
MW349.95 g/mol
LogP5.36
Rot. Bonds7

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

6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine (PubChem CID 155139081) has the molecular formula C21H32ClNO and a molecular weight of 349.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine
PubChem CID155139081
Molecular FormulaC21H32ClNO
Molecular Weight349.95 g/mol
Exact Mass349.22
IUPAC Name6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)NCC1CCOCC1
InChIInChI=1S/C21H32ClNO/c1-16(2)13-20(23-15-17-9-11-24-12-10-17)14-21(3,4)18-5-7-19(22)8-6-18/h5-8,13,17,20,23H,9-12,14-15H2,1-4H3
InChIKeyKORRLJZAMMVANA-UHFFFAOYSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.95
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The IUPAC name of 6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine (CID 155139081) is 6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine is CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)NCC1CCOCC1.
What is the InChIKey of 6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The InChIKey is KORRLJZAMMVANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO/c1-16(2)13-20(23-15-17-9-11-24-12-10-17)14-21(3,4)18-5-7-19(22)8-6-18/h5-8,13,17,20,23H,9-12,14-15H2,1-4H3.
What are the key properties of 6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine has a molecular weight of 349.95 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine is sourced from PubChem (CID 155139081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).