1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid

C11H19NO3S — CID 141149035

IUPAC1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
SMILESCCC(NCC1(C)C=CC=CC1)S(=O)(=O)O
InChIInChI=1S/C11H19NO3S/c1-3-10(16(13,14)15)12-9-11(2)7-5-4-6-8-11/h4-7,10,12H,3,8-9H2,1-2H3,(H,13,14,15)
InChIKeyAKTJZFFRSSNKHY-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.72
Rot. Bonds5

About 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid

1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid (PubChem CID 141149035) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
PubChem CID141149035
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
SMILESCCC(NCC1(C)C=CC=CC1)S(=O)(=O)O
InChIInChI=1S/C11H19NO3S/c1-3-10(16(13,14)15)12-9-11(2)7-5-4-6-8-11/h4-7,10,12H,3,8-9H2,1-2H3,(H,13,14,15)
InChIKeyAKTJZFFRSSNKHY-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid
CID 141149021
1-Fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149027
1-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid
CID 141149018
3-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149019
3-(Cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid
CID 142775027
4-(Methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
CID 167238548

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
The IUPAC name of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid (CID 141149035) is 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
The canonical SMILES for 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid is CCC(NCC1(C)C=CC=CC1)S(=O)(=O)O.
What is the InChIKey of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
The InChIKey is AKTJZFFRSSNKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-3-10(16(13,14)15)12-9-11(2)7-5-4-6-8-11/h4-7,10,12H,3,8-9H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid?
1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid has a molecular weight of 245.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 141149035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).