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

C20H29FN2O — CID 57142195

IUPACN-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine
SMILESCC1=C(NOC[C@H](C)CN(C)C)C(=Cc2ccc(F)cc2)CCC1
InChIInChI=1S/C20H29FN2O/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
InChIKeyHIZOBMWXFXIDDU-OAHLLOKOSA-N
MW332.46 g/mol
LogP4.39
Rot. Bonds7

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

N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine (PubChem CID 57142195) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine.

Molecular Properties

Compound NameN-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine
PubChem CID57142195
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC NameN-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine
SMILESCC1=C(NOC[C@H](C)CN(C)C)C(=Cc2ccc(F)cc2)CCC1
InChIInChI=1S/C20H29FN2O/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
InChIKeyHIZOBMWXFXIDDU-OAHLLOKOSA-N
XLogP4.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.39
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-[2-(dimethylamino)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-heptylcyclohexen-1-amine
CID 56975572
6-[(4-fluorophenyl)methylidene]-2-methyl-N-(2-morpholin-4-ylethoxy)cyclohexen-1-amine
CID 57246196
1-(4-fluorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57265218
(1Z)-1-(4-fluorophenyl)-3-methyl-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,5-dien-1-amine
CID 89011069
1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxyprop-1-en-1-amine
CID 90692888
1-[(1R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxyprop-1-en-1-amine
CID 91452686
1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine
CID 134433301
3-(benzylamino)oxy-N,N-dimethylpropan-1-amine
CID 22436703
6-[dimethylamino(phenyl)methylidene]-N-ethoxycyclohexa-1,3-dien-1-amine
CID 53736280
6-benzylidene-N-butyl-N-ethoxycyclohexa-1,3-dien-1-amine
CID 53813443
6-[dimethylamino(phenyl)methylidene]-N-methoxycyclohexa-1,3-dien-1-amine
CID 54136530
8-benzylidene-N-[3-(dimethylamino)propoxy]cycloocten-1-amine
CID 56613452

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine?
The IUPAC name of N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine (CID 57142195) is N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine.
What is the SMILES notation for N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine?
The canonical SMILES for N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine is CC1=C(NOC[C@H](C)CN(C)C)C(=Cc2ccc(F)cc2)CCC1.
What is the InChIKey of N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine?
The InChIKey is HIZOBMWXFXIDDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29FN2O/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 N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine?
N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine has a molecular weight of 332.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine is sourced from PubChem (CID 57142195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).