3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol

C14H24N2O2S — CID 106155042

IUPAC3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol
SMILESCCCOc1cccc(NC(C)C(CO)SC)c1N
InChIInChI=1S/C14H24N2O2S/c1-4-8-18-12-7-5-6-11(14(12)15)16-10(2)13(9-17)19-3/h5-7,10,13,16-17H,4,8-9,15H2,1-3H3
InChIKeyNSWSRZLHNZPOLE-UHFFFAOYSA-N
MW284.43 g/mol
LogP2.58
Rot. Bonds8

About 3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol

3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol (PubChem CID 106155042) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol
PubChem CID106155042
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol
SMILESCCCOc1cccc(NC(C)C(CO)SC)c1N
InChIInChI=1S/C14H24N2O2S/c1-4-8-18-12-7-5-6-11(14(12)15)16-10(2)13(9-17)19-3/h5-7,10,13,16-17H,4,8-9,15H2,1-3H3
InChIKeyNSWSRZLHNZPOLE-UHFFFAOYSA-N
XLogP2.58
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845644
5-(2-amino-3-propoxyanilino)pentan-1-ol
CID 107316474
1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine
CID 107819831
N-(1,1-difluoropropan-2-yl)-2-propoxyaniline
CID 102868377
1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine
CID 107620838
3-(2-amino-3-propoxyanilino)-2,2-dimethylpropanamide
CID 106275179
2-(propan-2-ylamino)-4-(2-propoxyphenoxy)butan-1-ol
CID 64805286
1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107596697
3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 102605201
1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107634459
N-(2-methylbutyl)-2-propoxyaniline
CID 43682211
2-methylsulfanyl-3-[[6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163426

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol (CID 106155042) is 3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol is CCCOc1cccc(NC(C)C(CO)SC)c1N.
What is the InChIKey of 3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol?
The InChIKey is NSWSRZLHNZPOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-4-8-18-12-7-5-6-11(14(12)15)16-10(2)13(9-17)19-3/h5-7,10,13,16-17H,4,8-9,15H2,1-3H3.
What are the key properties of 3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol?
3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol has a molecular weight of 284.43 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106155042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).