2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline

C22H35N3O — CID 144669349

IUPAC2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline
SMILESCCCCC(CC)COc1cc(N)c(C)cc1N.Cc1ccc(N)cc1
InChIInChI=1S/C15H26N2O.C7H9N/c1-4-6-7-12(5-2)10-18-15-9-13(16)11(3)8-14(15)17;1-6-2-4-7(8)5-3-6/h8-9,12H,4-7,10,16-17H2,1-3H3;2-5H,8H2,1H3
InChIKeyRFSMXKHKJMXJPL-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.33
Rot. Bonds7

About 2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline

2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline (PubChem CID 144669349) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline.

Molecular Properties

Compound Name2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline
PubChem CID144669349
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline
SMILESCCCCC(CC)COc1cc(N)c(C)cc1N.Cc1ccc(N)cc1
InChIInChI=1S/C15H26N2O.C7H9N/c1-4-6-7-12(5-2)10-18-15-9-13(16)11(3)8-14(15)17;1-6-2-4-7(8)5-3-6/h8-9,12H,4-7,10,16-17H2,1-3H3;2-5H,8H2,1H3
InChIKeyRFSMXKHKJMXJPL-UHFFFAOYSA-N
XLogP5.33
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
CID 21028375
2-(2-ethylhexoxy)-5-methylpyridin-4-amine
CID 83265865
2-(2-ethylhexoxy)-5-fluoro-4-propoxyaniline
CID 63594054
3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 63418926
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
N-ethyl-1-[2-(2-ethylhexoxy)-5-methylphenyl]ethanamine
CID 63499914
2-(2-ethylhexoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930160
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline?
The IUPAC name of 2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline (CID 144669349) is 2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline.
What is the SMILES notation for 2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline?
The canonical SMILES for 2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline is CCCCC(CC)COc1cc(N)c(C)cc1N.Cc1ccc(N)cc1.
What is the InChIKey of 2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline?
The InChIKey is RFSMXKHKJMXJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O.C7H9N/c1-4-6-7-12(5-2)10-18-15-9-13(16)11(3)8-14(15)17;1-6-2-4-7(8)5-3-6/h8-9,12H,4-7,10,16-17H2,1-3H3;2-5H,8H2,1H3.
What are the key properties of 2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline?
2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline has a molecular weight of 357.54 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline is sourced from PubChem (CID 144669349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).