4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid

C13H18N2O3S — CID 167281604

IUPAC4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid
SMILESC=C(C)C(=O)NCCNCc1ccc(S(=O)O)cc1
InChIInChI=1S/C13H18N2O3S/c1-10(2)13(16)15-8-7-14-9-11-3-5-12(6-4-11)19(17)18/h3-6,14H,1,7-9H2,2H3,(H,15,16)(H,17,18)
InChIKeyJOOPBMJQHHGAOW-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.05
Rot. Bonds7

About 4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid

4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid (PubChem CID 167281604) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid
PubChem CID167281604
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid
SMILESC=C(C)C(=O)NCCNCc1ccc(S(=O)O)cc1
InChIInChI=1S/C13H18N2O3S/c1-10(2)13(16)15-8-7-14-9-11-3-5-12(6-4-11)19(17)18/h3-6,14H,1,7-9H2,2H3,(H,15,16)(H,17,18)
InChIKeyJOOPBMJQHHGAOW-UHFFFAOYSA-N
XLogP1.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-hydroxyethylamino)ethyl]-2-methylprop-2-enamide
CID 87508731
N-[5-[[4-[bis(2-chloroethyl)amino]phenyl]methylamino]pentyl]-2-methylprop-2-enamide
CID 169043201
N-[2-[[4-(2-phenylethyl)phenyl]methylamino]ethyl]acetamide
CID 11437928
N-[2-[(4-bromophenyl)methylamino]ethyl]acetamide
CID 28684406
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
N-[2-[(4-phenylphenyl)methylamino]ethyl]acetamide
CID 28684450
N-ethyl-4-[(2-methylprop-2-enoylamino)methyl]benzamide
CID 59903019
[4-[[2-[[(3E)-2-methylhexa-1,3-dien-3-yl]amino]ethylamino]methyl]phenyl]boronic acid
CID 177314773
N-[2-(2-methoxyethylamino)ethyl]-2-methylprop-2-enamide
CID 123448729
N-[2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]acetamide
CID 43770338
1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one
CID 21339507
N-[2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl]-2-methylprop-2-enamide
CID 139973185

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid?
The IUPAC name of 4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid (CID 167281604) is 4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid.
What is the SMILES notation for 4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid?
The canonical SMILES for 4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid is C=C(C)C(=O)NCCNCc1ccc(S(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid?
The InChIKey is JOOPBMJQHHGAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(2)13(16)15-8-7-14-9-11-3-5-12(6-4-11)19(17)18/h3-6,14H,1,7-9H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid?
4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid has a molecular weight of 282.37 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylprop-2-enoylamino)ethylamino]methyl]benzenesulfinic acid is sourced from PubChem (CID 167281604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).