[4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine

C23H30ClFN2O — CID 23992939

IUPAC[4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine
SMILESCOc1ccc(CN(Cc2c(F)cccc2Cl)CC2CCC(CN)CC2)cc1
InChIInChI=1S/C23H30ClFN2O/c1-28-20-11-9-19(10-12-20)15-27(14-18-7-5-17(13-26)6-8-18)16-21-22(24)3-2-4-23(21)25/h2-4,9-12,17-18H,5-8,13-16,26H2,1H3
InChIKeyMTJAIFNMCWZVLM-UHFFFAOYSA-N
MW404.96 g/mol
LogP5.26
Rot. Bonds8

About [4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine

[4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine (PubChem CID 23992939) has the molecular formula C23H30ClFN2O and a molecular weight of 404.96 g/mol. Its IUPAC name is [4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine
PubChem CID23992939
Molecular FormulaC23H30ClFN2O
Molecular Weight404.96 g/mol
Exact Mass404.20
IUPAC Name[4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine
SMILESCOc1ccc(CN(Cc2c(F)cccc2Cl)CC2CCC(CN)CC2)cc1
InChIInChI=1S/C23H30ClFN2O/c1-28-20-11-9-19(10-12-20)15-27(14-18-7-5-17(13-26)6-8-18)16-21-22(24)3-2-4-23(21)25/h2-4,9-12,17-18H,5-8,13-16,26H2,1H3
InChIKeyMTJAIFNMCWZVLM-UHFFFAOYSA-N
XLogP5.26
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine?
The IUPAC name of [4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine (CID 23992939) is [4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine?
The canonical SMILES for [4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine is COc1ccc(CN(Cc2c(F)cccc2Cl)CC2CCC(CN)CC2)cc1.
What is the InChIKey of [4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine?
The InChIKey is MTJAIFNMCWZVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN2O/c1-28-20-11-9-19(10-12-20)15-27(14-18-7-5-17(13-26)6-8-18)16-21-22(24)3-2-4-23(21)25/h2-4,9-12,17-18H,5-8,13-16,26H2,1H3.
What are the key properties of [4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine?
[4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine has a molecular weight of 404.96 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-chloro-6-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 23992939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).