3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid

C19H32N2O3S — CID 143275329

IUPAC3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid
SMILESCC(C)(N)c1ccc(CC2(NCCCS(=O)(=O)O)CCCCC2)cc1
InChIInChI=1S/C19H32N2O3S/c1-18(2,20)17-9-7-16(8-10-17)15-19(11-4-3-5-12-19)21-13-6-14-25(22,23)24/h7-10,21H,3-6,11-15,20H2,1-2H3,(H,22,23,24)
InChIKeyCZURUKNUSQTUIM-UHFFFAOYSA-N
MW368.54 g/mol
LogP2.99
Rot. Bonds8

About 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid

3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid (PubChem CID 143275329) has the molecular formula C19H32N2O3S and a molecular weight of 368.54 g/mol. Its IUPAC name is 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid
PubChem CID143275329
Molecular FormulaC19H32N2O3S
Molecular Weight368.54 g/mol
Exact Mass368.21
IUPAC Name3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid
SMILESCC(C)(N)c1ccc(CC2(NCCCS(=O)(=O)O)CCCCC2)cc1
InChIInChI=1S/C19H32N2O3S/c1-18(2,20)17-9-7-16(8-10-17)15-19(11-4-3-5-12-19)21-13-6-14-25(22,23)24/h7-10,21H,3-6,11-15,20H2,1-2H3,(H,22,23,24)
InChIKeyCZURUKNUSQTUIM-UHFFFAOYSA-N
XLogP2.99
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid with MolForge

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Related Compounds

3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid
CID 59771536
3-[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propane-1-sulfonic acid
CID 58691944
3-[[1-[(4-bromophenyl)methyl]cyclohexyl]amino]propane-1-sulfinic acid
CID 142978387
3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid
CID 58691925
1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol
CID 65147243
6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid
CID 58052796
N-[1-(aminomethyl)cyclohexyl]-4-tert-butylbenzamide
CID 63754595
1-[[4-(2-methylsulfonylpropan-2-yl)phenyl]methyl]cyclopropan-1-amine
CID 117116098
N-(1-benzylcyclopentyl)methanesulfonamide
CID 24840126
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
CID 134094897
3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 11976815

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid (CID 143275329) is 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid is CC(C)(N)c1ccc(CC2(NCCCS(=O)(=O)O)CCCCC2)cc1.
What is the InChIKey of 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid?
The InChIKey is CZURUKNUSQTUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3S/c1-18(2,20)17-9-7-16(8-10-17)15-19(11-4-3-5-12-19)21-13-6-14-25(22,23)24/h7-10,21H,3-6,11-15,20H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid?
3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid has a molecular weight of 368.54 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 143275329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).