3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine

C17H30N2S — CID 43100914

IUPAC3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine
SMILESCCC(CC)C(CNCc1ccc(SC)cc1)N(C)C
InChIInChI=1S/C17H30N2S/c1-6-15(7-2)17(19(3)4)13-18-12-14-8-10-16(20-5)11-9-14/h8-11,15,17-18H,6-7,12-13H2,1-5H3
InChIKeyDOKOUXWNYLMHEY-UHFFFAOYSA-N
MW294.51 g/mol
LogP3.86
Rot. Bonds9

About 3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine

3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine (PubChem CID 43100914) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine.

Molecular Properties

Compound Name3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine
PubChem CID43100914
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine
SMILESCCC(CC)C(CNCc1ccc(SC)cc1)N(C)C
InChIInChI=1S/C17H30N2S/c1-6-15(7-2)17(19(3)4)13-18-12-14-8-10-16(20-5)11-9-14/h8-11,15,17-18H,6-7,12-13H2,1-5H3
InChIKeyDOKOUXWNYLMHEY-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine
CID 43105468
2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine
CID 115251485
3-ethyl-2-N,2-N-dimethyl-1-N-[(3-methylphenyl)methyl]pentane-1,2-diamine
CID 43106207
3-ethyl-1-N-[(4-methoxy-3-methylphenyl)methyl]-2-N,2-N-dimethylpentane-1,2-diamine
CID 43434722
5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile
CID 107936103
2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol
CID 115120590
1-N-[(3-chloro-5-fluorophenyl)methyl]-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
CID 114452251
2-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]phenol
CID 43207997
1-N-[(4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205416
1-N-[(5-bromothiophen-3-yl)methyl]-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
CID 43432080
1-N-[(2-bromophenyl)methyl]-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
CID 43110730
2-N,2-N,3-trimethyl-1-N-[(4-methylphenyl)methyl]butane-1,2-diamine
CID 18804091

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine?
The IUPAC name of 3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine (CID 43100914) is 3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine.
What is the SMILES notation for 3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine?
The canonical SMILES for 3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine is CCC(CC)C(CNCc1ccc(SC)cc1)N(C)C.
What is the InChIKey of 3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine?
The InChIKey is DOKOUXWNYLMHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-6-15(7-2)17(19(3)4)13-18-12-14-8-10-16(20-5)11-9-14/h8-11,15,17-18H,6-7,12-13H2,1-5H3.
What are the key properties of 3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine?
3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine has a molecular weight of 294.51 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine is sourced from PubChem (CID 43100914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).