1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine

C14H22N2OS — CID 113393306

IUPAC1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine
SMILESCCCOc1cccc(N(C)C2CCSC2)c1N
InChIInChI=1S/C14H22N2OS/c1-3-8-17-13-6-4-5-12(14(13)15)16(2)11-7-9-18-10-11/h4-6,11H,3,7-10,15H2,1-2H3
InChIKeyZNQWJTUOZMHDAK-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.00
Rot. Bonds5

About 1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine

1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine (PubChem CID 113393306) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine
PubChem CID113393306
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine
SMILESCCCOc1cccc(N(C)C2CCSC2)c1N
InChIInChI=1S/C14H22N2OS/c1-3-8-17-13-6-4-5-12(14(13)15)16(2)11-7-9-18-10-11/h4-6,11H,3,7-10,15H2,1-2H3
InChIKeyZNQWJTUOZMHDAK-UHFFFAOYSA-N
XLogP3.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-propoxyaniline
CID 102739820
2-amino-3-[methyl(thiolan-3-yl)amino]benzamide
CID 115544771
N-[3-(2-aminophenoxy)propyl]-N-methylthiolan-3-amine
CID 43296257
2-N-methyl-2-N-(thian-4-yl)benzene-1,2-diamine
CID 83838961
2-(2-cyclobutylethoxy)-6-propoxyaniline
CID 106199742
[2-chloro-6-[methyl(thiolan-3-yl)amino]phenyl]methanol
CID 43296882
N-[3-[2-(aminomethyl)phenoxy]propyl]-N-methylthiolan-3-amine
CID 43530803
4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
(1R)-1-[2-[methyl(thiolan-3-yl)amino]phenyl]ethanol
CID 78939608
4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 65343311
N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]thiolan-3-amine
CID 43296917
(1S)-1-[5-[methyl(thiolan-3-yl)amino]-2-pyridinyl]propan-1-ol
CID 113355290

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine?
The IUPAC name of 1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine (CID 113393306) is 1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine is CCCOc1cccc(N(C)C2CCSC2)c1N.
What is the InChIKey of 1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine?
The InChIKey is ZNQWJTUOZMHDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-8-17-13-6-4-5-12(14(13)15)16(2)11-7-9-18-10-11/h4-6,11H,3,7-10,15H2,1-2H3.
What are the key properties of 1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine?
1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine has a molecular weight of 266.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 113393306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).