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'}

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

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Related Compounds

(1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine
CID 71600027
(RR/SS)-2-[1-(4-chlorophenyl)-3,3-dimethylbutyl]-piperidine
CID 16102756
(1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methyl-N-(3-propoxypropyl)butan-1-amine
CID 89928550
(1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-methoxybutyl)-3-methylbutan-1-amine
CID 89928835
US11214540, Example 66
CID 155139308
US11214540, Example 16
CID 142475102
N-[2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine
CID 155680915
trans-(1S,2R)-2-[4-(4-chlorophenyl)phenyl]-N-[2-(oxan-4-yl)ethyl]cyclopropan-1-amine
CID 117828059
US11214540, Example 23
CID 142475059
US11214540, Example 11
CID 142475199
US11214540, Example 53
CID 142475201
US11214540, Example 41
CID 142475321

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).