N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine

C15H26N2S — CID 55092148

IUPACN',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCCSc1cccc(C)c1
InChIInChI=1S/C15H26N2S/c1-4-17(5-2)11-9-16-10-12-18-15-8-6-7-14(3)13-15/h6-8,13,16H,4-5,9-12H2,1-3H3
InChIKeySPUVRVKRGIMJFS-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.02
Rot. Bonds9

About N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine

N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine (PubChem CID 55092148) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine
PubChem CID55092148
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC NameN',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCCSc1cccc(C)c1
InChIInChI=1S/C15H26N2S/c1-4-17(5-2)11-9-16-10-12-18-15-8-6-7-14(3)13-15/h6-8,13,16H,4-5,9-12H2,1-3H3
InChIKeySPUVRVKRGIMJFS-UHFFFAOYSA-N
XLogP3.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
CID 62576561
N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
CID 63515460
N-[2-(3-methylphenyl)sulfanylethyl]pentan-3-amine
CID 62580669
N-[2-(3-methylphenyl)sulfanylethyl]pentan-2-amine
CID 62580487
N-[2-(3-chlorophenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 62647735
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
3-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 66354510
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 60694983
2-[3-(aminomethyl)phenyl]sulfanyl-N,N-diethylethanamine
CID 66354101
4-(3-methylphenyl)sulfanyl-N-propylbutan-2-amine
CID 64625894
4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine
CID 55091999
3-[2-(ethylamino)ethylsulfanyl]phenol
CID 104591079

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine (CID 55092148) is N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine is CCN(CC)CCNCCSc1cccc(C)c1.
What is the InChIKey of N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine?
The InChIKey is SPUVRVKRGIMJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-4-17(5-2)11-9-16-10-12-18-15-8-6-7-14(3)13-15/h6-8,13,16H,4-5,9-12H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine?
N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine is sourced from PubChem (CID 55092148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).