methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate

C10H23NO4S — CID 174502971

IUPACmethyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate
SMILESCCCCCNCC(C)(C)OS(=O)(=O)OC
InChIInChI=1S/C10H23NO4S/c1-5-6-7-8-11-9-10(2,3)15-16(12,13)14-4/h11H,5-9H2,1-4H3
InChIKeyLDRRYODHVWHPSY-UHFFFAOYSA-N
MW253.36 g/mol
LogP1.45
Rot. Bonds9

About methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate

methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate (PubChem CID 174502971) has the molecular formula C10H23NO4S and a molecular weight of 253.36 g/mol. Its IUPAC name is methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate.

Molecular Properties

Compound Namemethyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate
PubChem CID174502971
Molecular FormulaC10H23NO4S
Molecular Weight253.36 g/mol
Exact Mass253.13
IUPAC Namemethyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate
SMILESCCCCCNCC(C)(C)OS(=O)(=O)OC
InChIInChI=1S/C10H23NO4S/c1-5-6-7-8-11-9-10(2,3)15-16(12,13)14-4/h11H,5-9H2,1-4H3
InChIKeyLDRRYODHVWHPSY-UHFFFAOYSA-N
XLogP1.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate
CID 174502970
azane;methyl 2-methylbutan-2-yl sulfate
CID 174528913
2,2-dimethyl-N-pentylbutan-1-amine
CID 103698372
3-(dodecylamino)-2,2-dimethylpropanal
CID 15555434
N-(2,2-difluoropropyl)heptan-1-amine
CID 157402508
2-methyl-1-(octylamino)propan-2-ol
CID 65103945
2-methoxy-2-methyl-N-propylpropan-1-amine
CID 62352630
2,2-dimethyl-N-octadecyloctadecan-1-amine
CID 172556284
2-(tetradecylamino)ethane-1,1,1-triol
CID 54121591
N-(3-ethoxy-2,2-dimethylpropyl)hexadecan-1-amine
CID 162756651
N-(3-chloro-2,2-dimethylpropyl)nonan-1-amine
CID 115363470
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192

Frequently Asked Questions

What is the IUPAC name of methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate?
The IUPAC name of methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate (CID 174502971) is methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate.
What is the SMILES notation for methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate?
The canonical SMILES for methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate is CCCCCNCC(C)(C)OS(=O)(=O)OC.
What is the InChIKey of methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate?
The InChIKey is LDRRYODHVWHPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO4S/c1-5-6-7-8-11-9-10(2,3)15-16(12,13)14-4/h11H,5-9H2,1-4H3.
What are the key properties of methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate?
methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate has a molecular weight of 253.36 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate is sourced from PubChem (CID 174502971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).