2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine

C17H30N2O — CID 83939555

IUPAC2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine
SMILESCCCOc1cc(C)c(CCC(CN)CN)c(C)c1C
InChIInChI=1S/C17H30N2O/c1-5-8-20-17-9-12(2)16(13(3)14(17)4)7-6-15(10-18)11-19/h9,15H,5-8,10-11,18-19H2,1-4H3
InChIKeyJWTNEUURSNKEME-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.87
Rot. Bonds8

About 2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine

2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine (PubChem CID 83939555) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine
PubChem CID83939555
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine
SMILESCCCOc1cc(C)c(CCC(CN)CN)c(C)c1C
InChIInChI=1S/C17H30N2O/c1-5-8-20-17-9-12(2)16(13(3)14(17)4)7-6-15(10-18)11-19/h9,15H,5-8,10-11,18-19H2,1-4H3
InChIKeyJWTNEUURSNKEME-UHFFFAOYSA-N
XLogP2.87
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,3,6-trimethyl-4-propoxyphenyl)pentan-2-amine
CID 83939600
2-[2-(4-ethoxy-2,6-dimethylphenyl)ethyl]propane-1,3-diamine
CID 83940184
1,2,3,4-tetramethyl-5-propoxybenzene
CID 143028127
triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium
CID 86735910
3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
CID 83939593
5-(4-ethoxy-2,3,6-trimethylphenyl)pentane-2,3-diol
CID 83939528
1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole
CID 112719331
2-[2-(3-tert-butyl-4-propoxyphenyl)ethyl]propane-1,3-diamine
CID 83934434
2-(3-chloro-2,4-dimethyl-6-propoxyphenyl)ethanamine
CID 82053378
1-(4,5-dimethyl-2-propoxyphenyl)ethane-1,2-diamine
CID 66517345
1-(2,3,6-trimethyl-4-propoxyphenyl)propan-1-ol
CID 82266357
3-chloro-2,4-dimethyl-6-propoxyaniline
CID 82053375

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine?
The IUPAC name of 2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine (CID 83939555) is 2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for 2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for 2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine is CCCOc1cc(C)c(CCC(CN)CN)c(C)c1C.
What is the InChIKey of 2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine?
The InChIKey is JWTNEUURSNKEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-5-8-20-17-9-12(2)16(13(3)14(17)4)7-6-15(10-18)11-19/h9,15H,5-8,10-11,18-19H2,1-4H3.
What are the key properties of 2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine?
2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine has a molecular weight of 278.44 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 83939555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).