2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol

C13H20N2O4S — CID 106160895

IUPAC2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol
SMILESCSC(CO)C(C)NCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4S/c1-10(13(9-16)20-2)14-7-8-19-12-5-3-11(4-6-12)15(17)18/h3-6,10,13-14,16H,7-9H2,1-2H3
InChIKeyKTSMNJRCUOCSEY-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.68
Rot. Bonds9

About 2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol

2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol (PubChem CID 106160895) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol
PubChem CID106160895
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol
SMILESCSC(CO)C(C)NCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4S/c1-10(13(9-16)20-2)14-7-8-19-12-5-3-11(4-6-12)15(17)18/h3-6,10,13-14,16H,7-9H2,1-2H3
InChIKeyKTSMNJRCUOCSEY-UHFFFAOYSA-N
XLogP1.68
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
CID 54915420
2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
CID 61469674
1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine
CID 64631837
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160784
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol (CID 106160895) is 2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol is CSC(CO)C(C)NCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol?
The InChIKey is KTSMNJRCUOCSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(13(9-16)20-2)14-7-8-19-12-5-3-11(4-6-12)15(17)18/h3-6,10,13-14,16H,7-9H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol?
2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol has a molecular weight of 300.38 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol is sourced from PubChem (CID 106160895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).