3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine

C15H26N2S — CID 117040479

IUPAC3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
SMILESCCSc1ccc(CCN(C)C(C)CCN)cc1
InChIInChI=1S/C15H26N2S/c1-4-18-15-7-5-14(6-8-15)10-12-17(3)13(2)9-11-16/h5-8,13H,4,9-12,16H2,1-3H3
InChIKeyXOBBZEIXBHANLN-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.01
Rot. Bonds8

About 3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine

3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine (PubChem CID 117040479) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
PubChem CID117040479
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
SMILESCCSc1ccc(CCN(C)C(C)CCN)cc1
InChIInChI=1S/C15H26N2S/c1-4-18-15-7-5-14(6-8-15)10-12-17(3)13(2)9-11-16/h5-8,13H,4,9-12,16H2,1-3H3
InChIKeyXOBBZEIXBHANLN-UHFFFAOYSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040444
1-[2-(4-ethylsulfanylphenyl)ethyl]-1-methylurea
CID 115168679
3-N-methyl-3-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]butane-1,3-diamine
CID 117040485
(4-ethylsulfanylphenyl)methanamine
CID 12842467
1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203954
N-methyl-4-phenyl-N-(2-phenylethyl)butan-2-amine;hydrochloride
CID 158803245
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid
CID 115005512
5-[2-[4-aminobutan-2-yl(methyl)amino]ethyl]-1,3-dihydroindol-2-one
CID 117040458
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129723
3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine
CID 117040471
1-(4-ethylsulfanylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 112518298
2-N-[2-(4-methoxyphenyl)ethyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924846

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine (CID 117040479) is 3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine is CCSc1ccc(CCN(C)C(C)CCN)cc1.
What is the InChIKey of 3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine?
The InChIKey is XOBBZEIXBHANLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-4-18-15-7-5-14(6-8-15)10-12-17(3)13(2)9-11-16/h5-8,13H,4,9-12,16H2,1-3H3.
What are the key properties of 3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine?
3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 117040479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).