2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid

C21H29NO4S — CID 86743264

IUPAC2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.OC1CCCCC1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H25NO.CH4O3S/c22-20-14-8-7-13-19(20)21(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;1-5(2,3)4/h1-6,9-12,19-20,22H,7-8,13-16H2;1H3,(H,2,3,4)
InChIKeyQUZDWLBVTIAMDP-UHFFFAOYSA-N
MW391.53 g/mol
LogP3.50
Rot. Bonds5

About 2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid

2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid (PubChem CID 86743264) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid
PubChem CID86743264
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.OC1CCCCC1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H25NO.CH4O3S/c22-20-14-8-7-13-19(20)21(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;1-5(2,3)4/h1-6,9-12,19-20,22H,7-8,13-16H2;1H3,(H,2,3,4)
InChIKeyQUZDWLBVTIAMDP-UHFFFAOYSA-N
XLogP3.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[benzyl(ethyl)amino]cyclohexan-1-ol
CID 102731816
trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol
CID 95242640
(1S,2R,7S)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol
CID 71500771
N-[(1S,2R)-2-[benzyl(ethyl)amino]cyclohexyl]benzenesulfonamide
CID 92701825
bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate)
CID 139129768
trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 102466161
N-benzyl-2-chloro-N-(2-hydroxycyclohexyl)acetamide
CID 118558614
N-benzyl-2-chloro-N-[(1R,2S)-2-hydroxycyclohexyl]acetamide
CID 118558613
N-[2-[benzyl(ethyl)amino]cyclohexyl]-2-chloroacetamide
CID 66567069
[(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate
CID 175902456
N-[(1R,2R)-2-[benzyl(ethyl)amino]cyclohexyl]-4-chlorobenzenesulfonamide
CID 124772278
N-benzyl-N-methylethanamine;cyclohexylsulfamic acid
CID 173258331

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid?
The IUPAC name of 2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid (CID 86743264) is 2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid.
What is the SMILES notation for 2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid?
The canonical SMILES for 2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid is CS(=O)(=O)O.OC1CCCCC1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid?
The InChIKey is QUZDWLBVTIAMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO.CH4O3S/c22-20-14-8-7-13-19(20)21(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;1-5(2,3)4/h1-6,9-12,19-20,22H,7-8,13-16H2;1H3,(H,2,3,4).
What are the key properties of 2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid?
2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid has a molecular weight of 391.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid is sourced from PubChem (CID 86743264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).