N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline

C17H29NO2 — CID 29054156

IUPACN-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline
SMILESCOc1ccc(NC(CC(C)C)CC(C)C)cc1OC
InChIInChI=1S/C17H29NO2/c1-12(2)9-15(10-13(3)4)18-14-7-8-16(19-5)17(11-14)20-6/h7-8,11-13,15,18H,9-10H2,1-6H3
InChIKeyYWKNHRIIVGTBSP-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.58
Rot. Bonds8

About N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline

N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline (PubChem CID 29054156) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline
PubChem CID29054156
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline
SMILESCOc1ccc(NC(CC(C)C)CC(C)C)cc1OC
InChIInChI=1S/C17H29NO2/c1-12(2)9-15(10-13(3)4)18-14-7-8-16(19-5)17(11-14)20-6/h7-8,11-13,15,18H,9-10H2,1-6H3
InChIKeyYWKNHRIIVGTBSP-UHFFFAOYSA-N
XLogP4.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
N-(1-ethoxypropan-2-yl)-3,4-dimethoxyaniline
CID 115917084
1-(3,4-dimethoxyphenyl)-4-methyl-N-propylpentan-2-amine
CID 60865170
(2R)-1-(3,4-dimethoxyanilino)propan-2-ol
CID 39242812
N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline
CID 43759998
N-(1-cyclopropylpropyl)-3,4-dimethoxyaniline
CID 64919002
4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864034
N-fluoro-3,4-dimethoxyaniline
CID 91259644
N-[1-(5-ethylthiophen-2-yl)ethyl]-3,4-dimethoxyaniline
CID 61334130
N-[1-(furan-2-yl)propan-2-yl]-3,4-dimethoxyaniline
CID 63099420
N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide
CID 114311669
4-ethoxy-3-methoxy-N-(2-methylpentan-3-yl)aniline
CID 43785298

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline?
The IUPAC name of N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline (CID 29054156) is N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline.
What is the SMILES notation for N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline?
The canonical SMILES for N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline is COc1ccc(NC(CC(C)C)CC(C)C)cc1OC.
What is the InChIKey of N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline?
The InChIKey is YWKNHRIIVGTBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12(2)9-15(10-13(3)4)18-14-7-8-16(19-5)17(11-14)20-6/h7-8,11-13,15,18H,9-10H2,1-6H3.
What are the key properties of N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline?
N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline has a molecular weight of 279.42 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline is sourced from PubChem (CID 29054156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).