N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate

C10H17NO5S — CID 175484798

IUPACN-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate
SMILESCCONCc1ccccc1.COS(=O)(=O)O
InChIInChI=1S/C9H13NO.CH4O4S/c1-2-11-10-8-9-6-4-3-5-7-9;1-5-6(2,3)4/h3-7,10H,2,8H2,1H3;1H3,(H,2,3,4)
InChIKeyLNVUYCFKLFSFBG-UHFFFAOYSA-N
MW263.31 g/mol
LogP1.16
Rot. Bonds5

About N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate

N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate (PubChem CID 175484798) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate.

Molecular Properties

Compound NameN-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate
PubChem CID175484798
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC NameN-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate
SMILESCCONCc1ccccc1.COS(=O)(=O)O
InChIInChI=1S/C9H13NO.CH4O4S/c1-2-11-10-8-9-6-4-3-5-7-9;1-5-6(2,3)4/h3-7,10H,2,8H2,1H3;1H3,(H,2,3,4)
InChIKeyLNVUYCFKLFSFBG-UHFFFAOYSA-N
XLogP1.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl hydrogen sulfate;phenylmethanamine
CID 173476634
N-(methoxymethoxy)-1-phenylmethanamine
CID 54396406
benzylsulfamic acid;ethane
CID 154691965
methyl hydrogen sulfate;phenol
CID 174688864
2-(benzylamino)oxyethanamine
CID 46183846
1-(4-bromophenyl)-N-ethoxymethanamine
CID 60702671
1-(4-ethylphenyl)-N-phenylmethoxymethanamine
CID 64974535
1-phenyl-N-(3-phenylpropoxy)methanamine
CID 154375568
2-(benzylamino)oxyethanamine;dihydrochloride
CID 46183845
N-ethoxy-1-naphthalen-2-ylmethanamine
CID 53308535
benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate
CID 174608123
CID 70601747
CID 70601747

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate?
The IUPAC name of N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate (CID 175484798) is N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate.
What is the SMILES notation for N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate?
The canonical SMILES for N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate is CCONCc1ccccc1.COS(=O)(=O)O.
What is the InChIKey of N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate?
The InChIKey is LNVUYCFKLFSFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.CH4O4S/c1-2-11-10-8-9-6-4-3-5-7-9;1-5-6(2,3)4/h3-7,10H,2,8H2,1H3;1H3,(H,2,3,4).
What are the key properties of N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate?
N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate has a molecular weight of 263.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate is sourced from PubChem (CID 175484798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).