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

C16H28N2S — CID 115317249

IUPAC1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine
SMILESCSc1ccc(C(C)N(C)CCC(N)C(C)C)cc1
InChIInChI=1S/C16H28N2S/c1-12(2)16(17)10-11-18(4)13(3)14-6-8-15(19-5)9-7-14/h6-9,12-13,16H,10-11,17H2,1-5H3
InChIKeyCJBJZHNONQRHOJ-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.77
Rot. Bonds7

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

1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine (PubChem CID 115317249) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine.

Molecular Properties

Compound Name1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine
PubChem CID115317249
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine
SMILESCSc1ccc(C(C)N(C)CCC(N)C(C)C)cc1
InChIInChI=1S/C16H28N2S/c1-12(2)16(17)10-11-18(4)13(3)14-6-8-15(19-5)9-7-14/h6-9,12-13,16H,10-11,17H2,1-5H3
InChIKeyCJBJZHNONQRHOJ-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 115317390
1-N-[1-(3-chlorophenyl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490356
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 113285419
1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine
CID 115199187
(1S)-1-(4-methylsulfanylphenyl)ethanamine;hydrochloride
CID 53484788
1-N,4-dimethyl-1-N-(1-phenylbutyl)pentane-1,3-diamine
CID 115317343
1-N,4-dimethyl-1-N-(1-phenylpropan-2-yl)pentane-1,3-diamine
CID 113285453
N-methyl-N-(2-methylpropyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 43271958
5-methyl-1-(4-methylsulfanylphenyl)hexan-1-amine
CID 105028980
1-N,1-N,4-trimethyl-1-(4-methylsulfanylphenyl)pentane-1,4-diamine
CID 116905819
3-methylsulfanyl-1-(4-methylsulfanylphenyl)propan-1-amine
CID 116831551
2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol
CID 116945647

Frequently Asked Questions

What is the IUPAC name of 1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine?
The IUPAC name of 1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine (CID 115317249) is 1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine.
What is the SMILES notation for 1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine?
The canonical SMILES for 1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine is CSc1ccc(C(C)N(C)CCC(N)C(C)C)cc1.
What is the InChIKey of 1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine?
The InChIKey is CJBJZHNONQRHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-12(2)16(17)10-11-18(4)13(3)14-6-8-15(19-5)9-7-14/h6-9,12-13,16H,10-11,17H2,1-5H3.
What are the key properties of 1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine?
1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine has a molecular weight of 280.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine is sourced from PubChem (CID 115317249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).