4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine

C21H31N3OS — CID 21451641

IUPAC4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine
SMILESCCCN(CCC)CCCOc1ccc(Sc2ccc(N)c(N)c2)cc1
InChIInChI=1S/C21H31N3OS/c1-3-12-24(13-4-2)14-5-15-25-17-6-8-18(9-7-17)26-19-10-11-20(22)21(23)16-19/h6-11,16H,3-5,12-15,22-23H2,1-2H3
InChIKeyWDEGMLMRYVZVGX-UHFFFAOYSA-N
MW373.57 g/mol
LogP4.89
Rot. Bonds11

About 4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine

4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine (PubChem CID 21451641) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine
PubChem CID21451641
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine
SMILESCCCN(CCC)CCCOc1ccc(Sc2ccc(N)c(N)c2)cc1
InChIInChI=1S/C21H31N3OS/c1-3-12-24(13-4-2)14-5-15-25-17-6-8-18(9-7-17)26-19-10-11-20(22)21(23)16-19/h6-11,16H,3-5,12-15,22-23H2,1-2H3
InChIKeyWDEGMLMRYVZVGX-UHFFFAOYSA-N
XLogP4.89
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine
CID 21451782
4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine
CID 21451705
3-(4-bromophenoxy)-N,N-dipropylpropan-1-amine
CID 5262100
4-[3-[2-(dimethylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine
CID 21451762
4-(4-ethylphenyl)sulfanylbenzene-1,2-diamine
CID 91880178
4-[4-(2-morpholin-4-ylethoxy)phenyl]sulfanylbenzene-1,2-diamine
CID 154418402
4-heptoxybenzene-1,2-diamine
CID 54795786
4-(4-aminophenyl)sulfanylbenzene-1,2-diamine
CID 10130826
N-ethyl-3-(4-fluorophenoxy)-N-propylpropan-1-amine
CID 171832104
3-[[7-[3-(dipropylamino)propoxy]-9H-carbazol-2-yl]oxy]-N,N-dipropylpropan-1-amine
CID 57439420
N-[2-(4-methylphenoxy)ethyl]-N-propylpropan-1-amine
CID 5261957
4-propylsulfanylbenzene-1,2-diamine
CID 3017084

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine?
The IUPAC name of 4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine (CID 21451641) is 4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine is CCCN(CCC)CCCOc1ccc(Sc2ccc(N)c(N)c2)cc1.
What is the InChIKey of 4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine?
The InChIKey is WDEGMLMRYVZVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-3-12-24(13-4-2)14-5-15-25-17-6-8-18(9-7-17)26-19-10-11-20(22)21(23)16-19/h6-11,16H,3-5,12-15,22-23H2,1-2H3.
What are the key properties of 4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine?
4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine has a molecular weight of 373.57 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine is sourced from PubChem (CID 21451641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).