2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol

C22H26Cl3NO — CID 69136403

IUPAC2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol
SMILESCC(C)(N)C1CCCCC1(O)c1ccc(Cc2ccc(Cl)cc2)c(Cl)c1Cl
InChIInChI=1S/C22H26Cl3NO/c1-21(2,26)18-5-3-4-12-22(18,27)17-11-8-15(19(24)20(17)25)13-14-6-9-16(23)10-7-14/h6-11,18,27H,3-5,12-13,26H2,1-2H3
InChIKeyLTJWKTNDBRSOJM-UHFFFAOYSA-N
MW426.82 g/mol
LogP6.35
Rot. Bonds4

About 2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol

2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol (PubChem CID 69136403) has the molecular formula C22H26Cl3NO and a molecular weight of 426.82 g/mol. Its IUPAC name is 2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol
PubChem CID69136403
Molecular FormulaC22H26Cl3NO
Molecular Weight426.82 g/mol
Exact Mass425.11
IUPAC Name2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol
SMILESCC(C)(N)C1CCCCC1(O)c1ccc(Cc2ccc(Cl)cc2)c(Cl)c1Cl
InChIInChI=1S/C22H26Cl3NO/c1-21(2,26)18-5-3-4-12-22(18,27)17-11-8-15(19(24)20(17)25)13-14-6-9-16(23)10-7-14/h6-11,18,27H,3-5,12-13,26H2,1-2H3
InChIKeyLTJWKTNDBRSOJM-UHFFFAOYSA-N
XLogP6.35
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.82
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol?
The IUPAC name of 2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol (CID 69136403) is 2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol.
What is the SMILES notation for 2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol?
The canonical SMILES for 2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol is CC(C)(N)C1CCCCC1(O)c1ccc(Cc2ccc(Cl)cc2)c(Cl)c1Cl.
What is the InChIKey of 2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol?
The InChIKey is LTJWKTNDBRSOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3NO/c1-21(2,26)18-5-3-4-12-22(18,27)17-11-8-15(19(24)20(17)25)13-14-6-9-16(23)10-7-14/h6-11,18,27H,3-5,12-13,26H2,1-2H3.
What are the key properties of 2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol?
2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol has a molecular weight of 426.82 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropan-2-yl)-1-[2,3-dichloro-4-[(4-chlorophenyl)methyl]phenyl]cyclohexan-1-ol is sourced from PubChem (CID 69136403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).