2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline

C17H21NO2 — CID 82097227

IUPAC2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline
SMILESCc1ccc(OCCCOc2cccc(N)c2C)cc1
InChIInChI=1S/C17H21NO2/c1-13-7-9-15(10-8-13)19-11-4-12-20-17-6-3-5-16(18)14(17)2/h3,5-10H,4,11-12,18H2,1-2H3
InChIKeyQOQFLWNRWKVXAK-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.73
Rot. Bonds6

About 2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline

2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline (PubChem CID 82097227) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline.

Molecular Properties

Compound Name2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline
PubChem CID82097227
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline
SMILESCc1ccc(OCCCOc2cccc(N)c2C)cc1
InChIInChI=1S/C17H21NO2/c1-13-7-9-15(10-8-13)19-11-4-12-20-17-6-3-5-16(18)14(17)2/h3,5-10H,4,11-12,18H2,1-2H3
InChIKeyQOQFLWNRWKVXAK-UHFFFAOYSA-N
XLogP3.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenoxy)ethoxy]aniline
CID 23010232
3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline
CID 82097265
3-[7-(2-aminophenoxy)heptoxy]-2-methylaniline
CID 146356261
2-methyl-3-propoxyaniline
CID 23134606
2-[6-(3-amino-2-methylphenoxy)hexoxy]-6-methylaniline
CID 146356235
5-methyl-2-(3-phenoxypropoxy)aniline
CID 62056343
3-[3-(2,5-dichlorophenoxy)propoxy]-2-methylaniline
CID 82097238
2-methyl-3-(3-phenoxypropoxy)phenol
CID 62936106
2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]ethanamine
CID 82353285
1,3-dibutoxy-2-methylbenzene
CID 14475066
3-(3-amino-2-methylphenoxy)-2-methylaniline
CID 18405813
1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone
CID 82064182

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline?
The IUPAC name of 2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline (CID 82097227) is 2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline.
What is the SMILES notation for 2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline?
The canonical SMILES for 2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline is Cc1ccc(OCCCOc2cccc(N)c2C)cc1.
What is the InChIKey of 2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline?
The InChIKey is QOQFLWNRWKVXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-7-9-15(10-8-13)19-11-4-12-20-17-6-3-5-16(18)14(17)2/h3,5-10H,4,11-12,18H2,1-2H3.
What are the key properties of 2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline?
2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline has a molecular weight of 271.36 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline is sourced from PubChem (CID 82097227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).