2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine

C11H27N3O3S — CID 87696538

IUPAC2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine
SMILESCNC1CCN(C(C)C)CC1.NCCS(=O)(=O)O
InChIInChI=1S/C9H20N2.C2H7NO3S/c1-8(2)11-6-4-9(10-3)5-7-11;3-1-2-7(4,5)6/h8-10H,4-7H2,1-3H3;1-3H2,(H,4,5,6)
InChIKeyODMZKSQYJBBROY-UHFFFAOYSA-N
MW281.42 g/mol
LogP-0.09
Rot. Bonds4

About 2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine

2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine (PubChem CID 87696538) has the molecular formula C11H27N3O3S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine
PubChem CID87696538
Molecular FormulaC11H27N3O3S
Molecular Weight281.42 g/mol
Exact Mass281.18
IUPAC Name2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine
SMILESCNC1CCN(C(C)C)CC1.NCCS(=O)(=O)O
InChIInChI=1S/C9H20N2.C2H7NO3S/c1-8(2)11-6-4-9(10-3)5-7-11;3-1-2-7(4,5)6/h8-10H,4-7H2,1-3H3;1-3H2,(H,4,5,6)
InChIKeyODMZKSQYJBBROY-UHFFFAOYSA-N
XLogP-0.09
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-4-(sulfamoylamino)piperidine
CID 112684194
N'-(1-propan-2-ylpiperidin-4-yl)propane-1,3-diamine
CID 60889308
N-(1-propan-2-ylpiperidin-4-yl)butane-1-sulfonamide
CID 22772688
(3R)-N-methyl-1-propan-2-ylpyrrolidin-3-amine
CID 55299463
1-ethyl-2-(2-ethylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318278
N-cyclopropyl-2-[4-(methylamino)piperidin-1-yl]propanamide
CID 60820306
1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316870
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
3-amino-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 60842653
3-[(1-propan-2-ylpiperidin-4-yl)amino]butanamide
CID 115572761
(2S)-2-amino-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 79024824
1-(aminomethyl)-4-methyl-N-(1-propan-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide
CID 115441631

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine?
The IUPAC name of 2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine (CID 87696538) is 2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for 2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for 2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine is CNC1CCN(C(C)C)CC1.NCCS(=O)(=O)O.
What is the InChIKey of 2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine?
The InChIKey is ODMZKSQYJBBROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2.C2H7NO3S/c1-8(2)11-6-4-9(10-3)5-7-11;3-1-2-7(4,5)6/h8-10H,4-7H2,1-3H3;1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine?
2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine has a molecular weight of 281.42 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;N-methyl-1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 87696538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).