N-methylpropan-1-amine;sulfuric acid

C4H13NO4S — CID 159819552

IUPACN-methylpropan-1-amine;sulfuric acid
SMILESCCCNC.O=S(=O)(O)O
InChIInChI=1S/C4H11N.H2O4S/c1-3-4-5-2;1-5(2,3)4/h5H,3-4H2,1-2H3;(H2,1,2,3,4)
InChIKeyNMBCSOPVILBCAL-UHFFFAOYSA-N
MW171.22 g/mol
LogP-0.04
Rot. Bonds2

About N-methylpropan-1-amine;sulfuric acid

N-methylpropan-1-amine;sulfuric acid (PubChem CID 159819552) has the molecular formula C4H13NO4S and a molecular weight of 171.22 g/mol. Its IUPAC name is N-methylpropan-1-amine;sulfuric acid.

Molecular Properties

Compound NameN-methylpropan-1-amine;sulfuric acid
PubChem CID159819552
Molecular FormulaC4H13NO4S
Molecular Weight171.22 g/mol
Exact Mass171.06
IUPAC NameN-methylpropan-1-amine;sulfuric acid
SMILESCCCNC.O=S(=O)(O)O
InChIInChI=1S/C4H11N.H2O4S/c1-3-4-5-2;1-5(2,3)4/h5H,3-4H2,1-2H3;(H2,1,2,3,4)
InChIKeyNMBCSOPVILBCAL-UHFFFAOYSA-N
XLogP-0.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylmethanamine;methyl hydrogen sulfate;N-methylpropan-1-amine
CID 174472980
azane;2-(methylamino)ethanol;sulfuric acid
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fluoroethane;N-methylpropan-1-amine
CID 142447167
N-methylpentan-1-amine;phosphoric acid
CID 175529105
butane;sulfuric acid;zinc
CID 175431012
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
ethene;N-methylethanamine;N-methylpropan-1-amine
CID 143374724
tris(N-methyldodecan-1-amine);phosphoric acid
CID 175134049
methane;2-(methylamino)ethanesulfonic acid
CID 160562467
CID 87316940
CID 87316940
propan-1-ol;sulfuric acid
CID 18757021
4-butylsulfonyl-N-methylbutan-1-amine
CID 106512531

Frequently Asked Questions

What is the IUPAC name of N-methylpropan-1-amine;sulfuric acid?
The IUPAC name of N-methylpropan-1-amine;sulfuric acid (CID 159819552) is N-methylpropan-1-amine;sulfuric acid.
What is the SMILES notation for N-methylpropan-1-amine;sulfuric acid?
The canonical SMILES for N-methylpropan-1-amine;sulfuric acid is CCCNC.O=S(=O)(O)O.
What is the InChIKey of N-methylpropan-1-amine;sulfuric acid?
The InChIKey is NMBCSOPVILBCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.H2O4S/c1-3-4-5-2;1-5(2,3)4/h5H,3-4H2,1-2H3;(H2,1,2,3,4).
What are the key properties of N-methylpropan-1-amine;sulfuric acid?
N-methylpropan-1-amine;sulfuric acid has a molecular weight of 171.22 g/mol, XLogP of -0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylpropan-1-amine;sulfuric acid is sourced from PubChem (CID 159819552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).