4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene

C12H21N3O3S — CID 57067333

IUPAC4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene
SMILESCC(C)NCCOCc1ccc(N)cc1NS(=O)O
InChIInChI=1S/C12H21N3O3S/c1-9(2)14-5-6-18-8-10-3-4-11(13)7-12(10)15-19(16)17/h3-4,7,9,14-15H,5-6,8,13H2,1-2H3,(H,16,17)
InChIKeySAXZEGJIBNYVEL-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.33
Rot. Bonds8

About 4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene

4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene (PubChem CID 57067333) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene.

Molecular Properties

Compound Name4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene
PubChem CID57067333
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene
SMILESCC(C)NCCOCc1ccc(N)cc1NS(=O)O
InChIInChI=1S/C12H21N3O3S/c1-9(2)14-5-6-18-8-10-3-4-11(13)7-12(10)15-19(16)17/h3-4,7,9,14-15H,5-6,8,13H2,1-2H3,(H,16,17)
InChIKeySAXZEGJIBNYVEL-UHFFFAOYSA-N
XLogP1.33
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[2-(propan-2-ylamino)ethoxymethyl]benzamide
CID 62341432
N-[2-[(5-fluoro-2-methylphenyl)methoxy]ethyl]propan-2-amine
CID 105372265
2-(propan-2-ylamino)ethoxymethanesulfinic acid
CID 167221941
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033
N-[2-[(5-bromo-2-methoxyphenyl)methoxy]ethyl]propan-2-amine
CID 62342039
3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 114850573
1-(3-aminophenyl)-3-(propan-2-ylamino)propan-1-one
CID 96657468
4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylaniline
CID 10332272
5-amino-2-(methoxymethyl)-N-propan-2-ylbenzamide
CID 102538173
N-[2-[2-(2-propoxyethoxymethyl)phenyl]ethyl]propan-2-amine
CID 115465016
N-(5-amino-2-methoxyphenyl)-2-methylpropanamide
CID 16772178
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene?
The IUPAC name of 4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene (CID 57067333) is 4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene.
What is the SMILES notation for 4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene?
The canonical SMILES for 4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene is CC(C)NCCOCc1ccc(N)cc1NS(=O)O.
What is the InChIKey of 4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene?
The InChIKey is SAXZEGJIBNYVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-9(2)14-5-6-18-8-10-3-4-11(13)7-12(10)15-19(16)17/h3-4,7,9,14-15H,5-6,8,13H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene?
4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene has a molecular weight of 287.38 g/mol, XLogP of 1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(propan-2-ylamino)ethoxymethyl]-2-(sulfinoamino)benzene is sourced from PubChem (CID 57067333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).