[4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate

C10H14N2O3S — CID 123228750

IUPAC[4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate
SMILESC=CCNc1cc(N)ccc1OS(C)(=O)=O
InChIInChI=1S/C10H14N2O3S/c1-3-6-12-9-7-8(11)4-5-10(9)15-16(2,13)14/h3-5,7,12H,1,6,11H2,2H3
InChIKeyKMDIMADCIXEALR-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.21
Rot. Bonds5

About [4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate

[4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate (PubChem CID 123228750) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is [4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate
PubChem CID123228750
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name[4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate
SMILESC=CCNc1cc(N)ccc1OS(C)(=O)=O
InChIInChI=1S/C10H14N2O3S/c1-3-6-12-9-7-8(11)4-5-10(9)15-16(2,13)14/h3-5,7,12H,1,6,11H2,2H3
InChIKeyKMDIMADCIXEALR-UHFFFAOYSA-N
XLogP1.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-1-N-prop-2-enylbenzene-1,4-diamine
CID 66094796
5-amino-N-methyl-2-(prop-2-enylamino)benzamide
CID 100639501
2-chloro-1-N-prop-2-enylbenzene-1,4-diamine
CID 15219986
5-amino-N-(2-methoxyethyl)-2-(prop-2-enylamino)benzamide
CID 100639598
2-(prop-2-enylamino)-5-sulfamoylbenzoic acid
CID 43088442
[5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate
CID 123498566
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841
4-amino-2-(ethenylamino)benzenesulfonamide
CID 135243336
4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
CID 63599083
4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane
CID 145425755
4-amino-2-methoxy-N-pent-4-en-2-ylbenzenesulfonamide
CID 113466272
4-methoxy-3-(prop-2-enoxymethyl)aniline
CID 53363952

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate?
The IUPAC name of [4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate (CID 123228750) is [4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate.
What is the SMILES notation for [4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate?
The canonical SMILES for [4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate is C=CCNc1cc(N)ccc1OS(C)(=O)=O.
What is the InChIKey of [4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate?
The InChIKey is KMDIMADCIXEALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-6-12-9-7-8(11)4-5-10(9)15-16(2,13)14/h3-5,7,12H,1,6,11H2,2H3.
What are the key properties of [4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate?
[4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(prop-2-enylamino)phenyl] methanesulfonate is sourced from PubChem (CID 123228750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).