1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene

C10H13N2O4S- — CID 174773408

IUPAC1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene
SMILESCC(NS(=O)[O-])(C(=O)O)c1ccc(CN)cc1
InChIInChI=1S/C10H14N2O4S/c1-10(9(13)14,12-17(15)16)8-4-2-7(6-11)3-5-8/h2-5,12H,6,11H2,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyXRRLCMGYTVXWRH-UHFFFAOYSA-M
MW257.29 g/mol
LogP-0.17
Rot. Bonds5

About 1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene

1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene (PubChem CID 174773408) has the molecular formula C10H13N2O4S- and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene.

Molecular Properties

Compound Name1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene
PubChem CID174773408
Molecular FormulaC10H13N2O4S-
Molecular Weight257.29 g/mol
Exact Mass257.06
IUPAC Name1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene
SMILESCC(NS(=O)[O-])(C(=O)O)c1ccc(CN)cc1
InChIInChI=1S/C10H14N2O4S/c1-10(9(13)14,12-17(15)16)8-4-2-7(6-11)3-5-8/h2-5,12H,6,11H2,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyXRRLCMGYTVXWRH-UHFFFAOYSA-M
XLogP-0.17
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)methanamine;oxalic acid
CID 146079454
2-[4-(aminomethyl)phenyl]-2-fluoropropanoic acid
CID 138583978
2-hydrazinyl-2-(4-propylphenyl)propanoic acid
CID 82127906
ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
CID 142893315
(2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid
CID 121284591
2-(butylsulfinylamino)-2-phenylpropanoic acid
CID 140996484
(2S)-2-amino-2-[4-(aminomethyl)phenyl]propan-1-ol
CID 130627760
N-[4-(aminomethyl)phenyl]-2-tert-butylsulfinylacetamide
CID 81329339
2,2-dimethylpropane;phenylmethanamine
CID 158787980
(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 70207197
1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 175018765
(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 61160949

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene?
The IUPAC name of 1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene (CID 174773408) is 1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene.
What is the SMILES notation for 1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene?
The canonical SMILES for 1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene is CC(NS(=O)[O-])(C(=O)O)c1ccc(CN)cc1.
What is the InChIKey of 1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene?
The InChIKey is XRRLCMGYTVXWRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O4S/c1-10(9(13)14,12-17(15)16)8-4-2-7(6-11)3-5-8/h2-5,12H,6,11H2,1H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene?
1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene has a molecular weight of 257.29 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene is sourced from PubChem (CID 174773408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).