6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine

C20H29ClN2O — CID 57089829

IUPAC6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine
SMILESCC1=C(NOC[C@H](C)CN(C)C)C(=Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H29ClN2O/c1-15(13-23(3)4)14-24-22-20-16(2)6-5-7-18(20)12-17-8-10-19(21)11-9-17/h8-12,15,22H,5-7,13-14H2,1-4H3/t15-/m1/s1
InChIKeyKDWJLICUHBYHFY-OAHLLOKOSA-N
MW348.92 g/mol
LogP4.90
Rot. Bonds7

About 6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine

6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine (PubChem CID 57089829) has the molecular formula C20H29ClN2O and a molecular weight of 348.92 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine
PubChem CID57089829
Molecular FormulaC20H29ClN2O
Molecular Weight348.92 g/mol
Exact Mass348.20
IUPAC Name6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine
SMILESCC1=C(NOC[C@H](C)CN(C)C)C(=Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H29ClN2O/c1-15(13-23(3)4)14-24-22-20-16(2)6-5-7-18(20)12-17-8-10-19(21)11-9-17/h8-12,15,22H,5-7,13-14H2,1-4H3/t15-/m1/s1
InChIKeyKDWJLICUHBYHFY-OAHLLOKOSA-N
XLogP4.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine
CID 57142195
2-[(4-chlorophenyl)methylamino]oxy-N,N-diethylethanamine
CID 3046188
6-[(4-chlorophenyl)methylidene]-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56613448
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
1-(4-chlorophenyl)-N-(2-pyrrolidin-1-ylethoxy)ethenamine
CID 57002362
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]ethenamine
CID 57017294
1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57018728
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57028505
2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine
CID 57032361
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57037626

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine?
The IUPAC name of 6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine (CID 57089829) is 6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine?
The canonical SMILES for 6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine is CC1=C(NOC[C@H](C)CN(C)C)C(=Cc2ccc(Cl)cc2)CCC1.
What is the InChIKey of 6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine?
The InChIKey is KDWJLICUHBYHFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29ClN2O/c1-15(13-23(3)4)14-24-22-20-16(2)6-5-7-18(20)12-17-8-10-19(21)11-9-17/h8-12,15,22H,5-7,13-14H2,1-4H3/t15-/m1/s1.
What are the key properties of 6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine?
6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine has a molecular weight of 348.92 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine is sourced from PubChem (CID 57089829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).