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

C23H29Cl2NO — CID 5010881

IUPACN-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine
SMILESCC1(C)CC(CCNCc2ccc(Cl)cc2)(Cc2ccccc2Cl)CCO1
InChIInChI=1S/C23H29Cl2NO/c1-22(2)17-23(12-14-27-22,15-19-5-3-4-6-21(19)25)11-13-26-16-18-7-9-20(24)10-8-18/h3-10,26H,11-17H2,1-2H3
InChIKeyFGZPBWPALAFDLD-UHFFFAOYSA-N
MW406.40 g/mol
LogP6.29
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine (PubChem CID 5010881) has the molecular formula C23H29Cl2NO and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine
PubChem CID5010881
Molecular FormulaC23H29Cl2NO
Molecular Weight406.40 g/mol
Exact Mass405.16
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine
SMILESCC1(C)CC(CCNCc2ccc(Cl)cc2)(Cc2ccccc2Cl)CCO1
InChIInChI=1S/C23H29Cl2NO/c1-22(2)17-23(12-14-27-22,15-19-5-3-4-6-21(19)25)11-13-26-16-18-7-9-20(24)10-8-18/h3-10,26H,11-17H2,1-2H3
InChIKeyFGZPBWPALAFDLD-UHFFFAOYSA-N
XLogP6.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 56.29
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine (CID 5010881) is N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine is CC1(C)CC(CCNCc2ccc(Cl)cc2)(Cc2ccccc2Cl)CCO1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine?
The InChIKey is FGZPBWPALAFDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2NO/c1-22(2)17-23(12-14-27-22,15-19-5-3-4-6-21(19)25)11-13-26-16-18-7-9-20(24)10-8-18/h3-10,26H,11-17H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine?
N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine has a molecular weight of 406.40 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine is sourced from PubChem (CID 5010881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).