[4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate

C12H19NO4S — CID 3577672

IUPAC[4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate
SMILESCOCCCNCc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S/c1-16-9-3-8-13-10-11-4-6-12(7-5-11)17-18(2,14)15/h4-7,13H,3,8-10H2,1-2H3
InChIKeyHYCBVLHCHJKAMV-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.15
Rot. Bonds8

About [4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate

[4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate (PubChem CID 3577672) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is [4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate
PubChem CID3577672
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name[4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate
SMILESCOCCCNCc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S/c1-16-9-3-8-13-10-11-4-6-12(7-5-11)17-18(2,14)15/h4-7,13H,3,8-10H2,1-2H3
InChIKeyHYCBVLHCHJKAMV-UHFFFAOYSA-N
XLogP1.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
CID 4131650
2-methoxy-N-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]ethanamine
CID 63190551
N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437
2-methoxy-N-[[4-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 55146437
3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
CID 115685471
4-[(3-methoxypropylamino)methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207022
3-ethenoxy-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 4789471
N-[(3,5-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 28674357
N'-benzyl-N-(3-methoxypropyl)ethane-1,2-diamine;carbanide;methoxymethane;uranium(2+)
CID 169243785
3-[(4-methoxyphenyl)methylamino]propyl 2-methoxyacetate
CID 82533370
3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904729
3-methoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962726

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate (CID 3577672) is [4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate is COCCCNCc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate?
The InChIKey is HYCBVLHCHJKAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-16-9-3-8-13-10-11-4-6-12(7-5-11)17-18(2,14)15/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of [4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate?
[4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate has a molecular weight of 273.35 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3577672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).