5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline

C18H23NO2 — CID 82097167

IUPAC5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
SMILESCc1ccc(C)c(OCCCOc2ccc(C)c(N)c2)c1
InChIInChI=1S/C18H23NO2/c1-13-5-6-15(3)18(11-13)21-10-4-9-20-16-8-7-14(2)17(19)12-16/h5-8,11-12H,4,9-10,19H2,1-3H3
InChIKeyNBMAVLNJPYLONX-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.04
Rot. Bonds6

About 5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline

5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline (PubChem CID 82097167) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline.

Molecular Properties

Compound Name5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
PubChem CID82097167
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
SMILESCc1ccc(C)c(OCCCOc2ccc(C)c(N)c2)c1
InChIInChI=1S/C18H23NO2/c1-13-5-6-15(3)18(11-13)21-10-4-9-20-16-8-7-14(2)17(19)12-16/h5-8,11-12H,4,9-10,19H2,1-3H3
InChIKeyNBMAVLNJPYLONX-UHFFFAOYSA-N
XLogP4.04
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.04
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-methyl-5-[4-(4-methylphenoxy)butoxy]aniline
CID 82097286
5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097173
5-[3-(4-methoxyphenoxy)propoxy]-2-methylaniline
CID 82097177
2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
CID 82097182
5-[3-(4-ethylphenoxy)propoxy]-2-methylaniline
CID 82097172
5-[4-(2-methoxyphenoxy)butoxy]-2-methylaniline
CID 82097295
[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 20988768
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
5-methoxy-2-[3-(3-methylphenoxy)propoxy]aniline
CID 82097157
1,4-dimethyl-2-pentoxybenzene
CID 59184214
5-(3-ethylsulfonylpropoxy)-2-methylaniline
CID 114252472
3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline
CID 82097221

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline?
The IUPAC name of 5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline (CID 82097167) is 5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline.
What is the SMILES notation for 5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline?
The canonical SMILES for 5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline is Cc1ccc(C)c(OCCCOc2ccc(C)c(N)c2)c1.
What is the InChIKey of 5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline?
The InChIKey is NBMAVLNJPYLONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-13-5-6-15(3)18(11-13)21-10-4-9-20-16-8-7-14(2)17(19)12-16/h5-8,11-12H,4,9-10,19H2,1-3H3.
What are the key properties of 5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline?
5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline has a molecular weight of 285.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline is sourced from PubChem (CID 82097167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).