2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine

C23H29ClFNO — CID 4588238

IUPAC2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
SMILESCC1(C)CC(CCNCc2ccccc2F)(Cc2ccccc2Cl)CCO1
InChIInChI=1S/C23H29ClFNO/c1-22(2)17-23(12-14-27-22,15-18-7-3-5-9-20(18)24)11-13-26-16-19-8-4-6-10-21(19)25/h3-10,26H,11-17H2,1-2H3
InChIKeyWITICCPQQTXLKK-UHFFFAOYSA-N
MW389.94 g/mol
LogP5.78
Rot. Bonds7

About 2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine

2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine (PubChem CID 4588238) has the molecular formula C23H29ClFNO and a molecular weight of 389.94 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
PubChem CID4588238
Molecular FormulaC23H29ClFNO
Molecular Weight389.94 g/mol
Exact Mass389.19
IUPAC Name2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
SMILESCC1(C)CC(CCNCc2ccccc2F)(Cc2ccccc2Cl)CCO1
InChIInChI=1S/C23H29ClFNO/c1-22(2)17-23(12-14-27-22,15-18-7-3-5-9-20(18)24)11-13-26-16-19-8-4-6-10-21(19)25/h3-10,26H,11-17H2,1-2H3
InChIKeyWITICCPQQTXLKK-UHFFFAOYSA-N
XLogP5.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.94
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine
CID 5010881
N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-N',N'-dimethylethane-1,2-diamine
CID 45142899
N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine
CID 45142900
N-[2-[(4R)-4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-4-methylbenzenesulfonamide
CID 41088597
N-benzyl-2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethanamine
CID 42564070
2-[(2R,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
CID 7707918
N-[[4-[(2-chlorophenyl)methyl]oxan-4-yl]methyl]ethanamine
CID 62904848
2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate
CID 6970726
1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111173878
1-(2-fluorophenyl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 63822886
1-(2-chlorophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine;hydrochloride
CID 115680463
[1-[[(2-fluorophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79478431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine (CID 4588238) is 2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine is CC1(C)CC(CCNCc2ccccc2F)(Cc2ccccc2Cl)CCO1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine?
The InChIKey is WITICCPQQTXLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFNO/c1-22(2)17-23(12-14-27-22,15-18-7-3-5-9-20(18)24)11-13-26-16-19-8-4-6-10-21(19)25/h3-10,26H,11-17H2,1-2H3.
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine?
2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine has a molecular weight of 389.94 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 4588238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).