N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine

C16H25NS — CID 55092477

IUPACN-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine
SMILESCc1ccc(SCCCNC2CCCC2)cc1C
InChIInChI=1S/C16H25NS/c1-13-8-9-16(12-14(13)2)18-11-5-10-17-15-6-3-4-7-15/h8-9,12,15,17H,3-7,10-11H2,1-2H3
InChIKeyJICFTZLOTKAOLB-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.32
Rot. Bonds6

About N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine

N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine (PubChem CID 55092477) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine.

Molecular Properties

Compound NameN-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine
PubChem CID55092477
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine
SMILESCc1ccc(SCCCNC2CCCC2)cc1C
InChIInChI=1S/C16H25NS/c1-13-8-9-16(12-14(13)2)18-11-5-10-17-15-6-3-4-7-15/h8-9,12,15,17H,3-7,10-11H2,1-2H3
InChIKeyJICFTZLOTKAOLB-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine
CID 63100221
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
N-[4-(2,4,5-trimethylphenyl)butyl]cyclopentanamine
CID 98017018
N-[3-(3-bromophenyl)sulfanylpropyl]cyclopropanamine
CID 62803375
N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine
CID 61068047
N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine
CID 63504448
2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol
CID 64805569
N-[2-(3,4-dimethylphenyl)ethyl]cyclohexanamine
CID 62551613
N-[3-(4-methylsulfanylphenoxy)propyl]cyclopentanamine
CID 63648269
2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol
CID 64805977
1-cyclohexyl-2-(3,4-dimethylphenyl)sulfanylethanamine
CID 104755358
3-(3,4-dimethylphenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64718224

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine?
The IUPAC name of N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine (CID 55092477) is N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine.
What is the SMILES notation for N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine?
The canonical SMILES for N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine is Cc1ccc(SCCCNC2CCCC2)cc1C.
What is the InChIKey of N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine?
The InChIKey is JICFTZLOTKAOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-13-8-9-16(12-14(13)2)18-11-5-10-17-15-6-3-4-7-15/h8-9,12,15,17H,3-7,10-11H2,1-2H3.
What are the key properties of N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine?
N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine has a molecular weight of 263.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine is sourced from PubChem (CID 55092477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).