N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine

C13H20N2S — CID 115206764

IUPACN-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine
SMILESCCSc1ccc(NCCNC2CC2)cc1
InChIInChI=1S/C13H20N2S/c1-2-16-13-7-5-12(6-8-13)15-10-9-14-11-3-4-11/h5-8,11,14-15H,2-4,9-10H2,1H3
InChIKeyWBGOWLNSFCIQKU-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.96
Rot. Bonds7

About N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine

N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine (PubChem CID 115206764) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine
PubChem CID115206764
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine
SMILESCCSc1ccc(NCCNC2CC2)cc1
InChIInChI=1S/C13H20N2S/c1-2-16-13-7-5-12(6-8-13)15-10-9-14-11-3-4-11/h5-8,11,14-15H,2-4,9-10H2,1H3
InChIKeyWBGOWLNSFCIQKU-UHFFFAOYSA-N
XLogP2.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 98783323
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N'-cyclopropyl-1-(4-ethylsulfanylphenyl)-N,N-dimethylethane-1,2-diamine
CID 116906127
N-cyclopropyl-N'-(6-methoxynaphthalen-2-yl)ethane-1,2-diamine
CID 115206803
4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 115208091
4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
N-[1-(4-ethylsulfanylphenyl)ethyl]cyclopropanamine
CID 115769694
N-cycloheptyl-N'-phenylethane-1,2-diamine
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N'-(3-chlorophenyl)-N-cyclopropylethane-1,2-diamine
CID 62559395
N-[2-(4-methoxyphenyl)sulfanylethyl]cyclopropanamine
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N-[(4-ethylphenyl)sulfanylmethyl]cyclopropanamine
CID 117032934

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine?
The IUPAC name of N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine (CID 115206764) is N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine is CCSc1ccc(NCCNC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine?
The InChIKey is WBGOWLNSFCIQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-2-16-13-7-5-12(6-8-13)15-10-9-14-11-3-4-11/h5-8,11,14-15H,2-4,9-10H2,1H3.
What are the key properties of N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine?
N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine has a molecular weight of 236.38 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 115206764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).