4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine

C16H21N3OS — CID 21451762

IUPAC4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine
SMILESCN(C)CCOc1cccc(Sc2ccc(N)c(N)c2)c1
InChIInChI=1S/C16H21N3OS/c1-19(2)8-9-20-12-4-3-5-13(10-12)21-14-6-7-15(17)16(18)11-14/h3-7,10-11H,8-9,17-18H2,1-2H3
InChIKeyHBPIOQLRNCJDBC-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.94
Rot. Bonds6

About 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine

4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine (PubChem CID 21451762) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine
PubChem CID21451762
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine
SMILESCN(C)CCOc1cccc(Sc2ccc(N)c(N)c2)c1
InChIInChI=1S/C16H21N3OS/c1-19(2)8-9-20-12-4-3-5-13(10-12)21-14-6-7-15(17)16(18)11-14/h3-7,10-11H,8-9,17-18H2,1-2H3
InChIKeyHBPIOQLRNCJDBC-UHFFFAOYSA-N
XLogP2.94
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine
CID 21451782
3-[2-(dimethylamino)ethoxy]aniline;dihydrochloride
CID 66649609
2-(3-methoxyphenoxy)-N,N-dimethylethanamine
CID 10081369
4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine
CID 21451641
2-[3-[2-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715455
N,N-dimethyl-2-(3-phenylphenoxy)ethanamine
CID 14105422
5-[2-(dimethylamino)ethoxy]benzene-1,3-diamine
CID 68840526
2-ethoxy-4-(3-methoxyphenyl)sulfanylaniline
CID 63675963
4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine
CID 21451827
3-[3-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866732
3-[2-(dimethylamino)ethoxy]-N,N-diethylaniline
CID 141318125
(NE)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethylidene]hydroxylamine
CID 24701950

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine?
The IUPAC name of 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine (CID 21451762) is 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine is CN(C)CCOc1cccc(Sc2ccc(N)c(N)c2)c1.
What is the InChIKey of 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine?
The InChIKey is HBPIOQLRNCJDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-19(2)8-9-20-12-4-3-5-13(10-12)21-14-6-7-15(17)16(18)11-14/h3-7,10-11H,8-9,17-18H2,1-2H3.
What are the key properties of 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine?
4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine has a molecular weight of 303.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine is sourced from PubChem (CID 21451762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).