2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid

C20H33NO5 — CID 70621900

IUPAC2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid
SMILESCCCCCCCCNc1c(C)cccc1C.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H27N.C4H6O5/c1-4-5-6-7-8-9-13-17-16-14(2)11-10-12-15(16)3;5-2(4(8)9)1-3(6)7/h10-12,17H,4-9,13H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyWUUZXCFIVJSXSG-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.98
Rot. Bonds11

About 2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid

2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid (PubChem CID 70621900) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid
PubChem CID70621900
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid
SMILESCCCCCCCCNc1c(C)cccc1C.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H27N.C4H6O5/c1-4-5-6-7-8-9-13-17-16-14(2)11-10-12-15(16)3;5-2(4(8)9)1-3(6)7/h10-12,17H,4-9,13H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyWUUZXCFIVJSXSG-UHFFFAOYSA-N
XLogP3.98
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
CID 10982540
2-chloro-N-dodecyl-6-methylaniline
CID 66252343
sodium 5-(2,6-dimethylanilino)pentanoate
CID 21362135
2,6-dibromo-N-decylaniline
CID 107599083
2,6-diethyl-N-octylaniline
CID 63491055
11-decyltetracosan-11-ol;2-hydroxybutanedioic acid
CID 175272313
N-butyl-2-(2,6-dimethylanilino)acetamide
CID 54818393
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
5-(2,6-dimethylanilino)-4-hydroxypentan-2-one
CID 175538746
2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid
CID 174596527
sodium;2-hydroxybutanedioic acid;tricosane-1-sulfonic acid
CID 175386991
N-[3-(octylamino)phenyl]propanamide
CID 43130255

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid?
The IUPAC name of 2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid (CID 70621900) is 2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid.
What is the SMILES notation for 2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid?
The canonical SMILES for 2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid is CCCCCCCCNc1c(C)cccc1C.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid?
The InChIKey is WUUZXCFIVJSXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N.C4H6O5/c1-4-5-6-7-8-9-13-17-16-14(2)11-10-12-15(16)3;5-2(4(8)9)1-3(6)7/h10-12,17H,4-9,13H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid?
2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid has a molecular weight of 367.49 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid is sourced from PubChem (CID 70621900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).