3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine

C14H22N2S — CID 79461227

IUPAC3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine
SMILESCSc1ccc(C(C)NC2CCC(N)C2)cc1
InChIInChI=1S/C14H22N2S/c1-10(16-13-6-5-12(15)9-13)11-3-7-14(17-2)8-4-11/h3-4,7-8,10,12-13,16H,5-6,9,15H2,1-2H3
InChIKeyZBSREPXXGPURGK-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.94
Rot. Bonds4

About 3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine

3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine (PubChem CID 79461227) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine
PubChem CID79461227
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine
SMILESCSc1ccc(C(C)NC2CCC(N)C2)cc1
InChIInChI=1S/C14H22N2S/c1-10(16-13-6-5-12(15)9-13)11-3-7-14(17-2)8-4-11/h3-4,7-8,10,12-13,16H,5-6,9,15H2,1-2H3
InChIKeyZBSREPXXGPURGK-UHFFFAOYSA-N
XLogP2.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclopentane-1,3-diamine
CID 81348443
N-[1-(4-methylsulfanylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine
CID 63436798
3-N-[1-(4-chlorophenyl)ethyl]cyclopentane-1,3-diamine
CID 79462351
N-[1-(4-methylsulfanylphenyl)ethyl]cyclohexanamine
CID 43189980
1,2-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidin-4-amine
CID 79144680
1-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1,3-diamine
CID 79459404
1-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidin-3-amine
CID 61462428
N-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidin-3-amine
CID 79725299
1-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidin-3-amine
CID 61212533
N-[1-(4-methylsulfanylphenyl)ethyl]oxan-3-amine
CID 63360226
N-[1-(4-ethylsulfanylphenyl)ethyl]cyclopropanamine
CID 115769694
3-N-[(1S)-1-pyridin-3-ylethyl]cyclopentane-1,3-diamine
CID 81406551

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine?
The IUPAC name of 3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine (CID 79461227) is 3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine.
What is the SMILES notation for 3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine?
The canonical SMILES for 3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine is CSc1ccc(C(C)NC2CCC(N)C2)cc1.
What is the InChIKey of 3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine?
The InChIKey is ZBSREPXXGPURGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-10(16-13-6-5-12(15)9-13)11-3-7-14(17-2)8-4-11/h3-4,7-8,10,12-13,16H,5-6,9,15H2,1-2H3.
What are the key properties of 3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine?
3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine has a molecular weight of 250.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentane-1,3-diamine is sourced from PubChem (CID 79461227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).