4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine

C17H21N3S — CID 163265368

IUPAC4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine
SMILESNc1ccc(Sc2ccc(N3CCCCC3)cc2)cc1N
InChIInChI=1S/C17H21N3S/c18-16-9-8-15(12-17(16)19)21-14-6-4-13(5-7-14)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11,18-19H2
InChIKeyFIVYLOOFWDZDLZ-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.99
Rot. Bonds3

About 4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine

4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine (PubChem CID 163265368) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine
PubChem CID163265368
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine
SMILESNc1ccc(Sc2ccc(N3CCCCC3)cc2)cc1N
InChIInChI=1S/C17H21N3S/c18-16-9-8-15(12-17(16)19)21-14-6-4-13(5-7-14)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11,18-19H2
InChIKeyFIVYLOOFWDZDLZ-UHFFFAOYSA-N
XLogP3.99
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(azocan-1-yl)benzene-1,2-diamine
CID 106750210
4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]sulfanylbenzene-1,2-diamine
CID 169210854
4-(4-aminophenyl)sulfanylbenzene-1,2-diamine
CID 10130826
4-(azepan-1-yl)aniline;hydrochloride
CID 6603137
4-(azepan-1-yl)aniline;dihydrochloride
CID 16640674
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine
CID 169210924
4-(4-piperidin-1-ylphenyl)aniline
CID 45277459
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
4-[4-(2-morpholin-4-ylethoxy)phenyl]sulfanylbenzene-1,2-diamine
CID 154418402
2-amino-5-(azepan-1-yl)benzamide
CID 61313055
pyrrolidine;4-pyrrolidin-1-ylaniline
CID 70136555

Frequently Asked Questions

What is the IUPAC name of 4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine?
The IUPAC name of 4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine (CID 163265368) is 4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine is Nc1ccc(Sc2ccc(N3CCCCC3)cc2)cc1N.
What is the InChIKey of 4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine?
The InChIKey is FIVYLOOFWDZDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c18-16-9-8-15(12-17(16)19)21-14-6-4-13(5-7-14)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11,18-19H2.
What are the key properties of 4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine?
4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine has a molecular weight of 299.44 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine is sourced from PubChem (CID 163265368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).