3-[4-(3-methylphenoxy)butoxy]aniline

C17H21NO2 — CID 39109349

IUPAC3-[4-(3-methylphenoxy)butoxy]aniline
SMILESCc1cccc(OCCCCOc2cccc(N)c2)c1
InChIInChI=1S/C17H21NO2/c1-14-6-4-8-16(12-14)19-10-2-3-11-20-17-9-5-7-15(18)13-17/h4-9,12-13H,2-3,10-11,18H2,1H3
InChIKeyRNILAFVFYJKEDM-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.82
Rot. Bonds7

About 3-[4-(3-methylphenoxy)butoxy]aniline

3-[4-(3-methylphenoxy)butoxy]aniline (PubChem CID 39109349) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[4-(3-methylphenoxy)butoxy]aniline.

Molecular Properties

Compound Name3-[4-(3-methylphenoxy)butoxy]aniline
PubChem CID39109349
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-[4-(3-methylphenoxy)butoxy]aniline
SMILESCc1cccc(OCCCCOc2cccc(N)c2)c1
InChIInChI=1S/C17H21NO2/c1-14-6-4-8-16(12-14)19-10-2-3-11-20-17-9-5-7-15(18)13-17/h4-9,12-13H,2-3,10-11,18H2,1H3
InChIKeyRNILAFVFYJKEDM-UHFFFAOYSA-N
XLogP3.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.82
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

1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707
5-(3-methylphenoxy)pentoxyphosphane
CID 175344008
3-(5-fluoropentoxy)aniline
CID 66646082
4-(3-methylphenoxy)butoxyphosphane;hydrobromide
CID 174049050
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
2-[8-(3-aminophenoxy)octoxy]-6-methylaniline
CID 153401305
3-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61288690

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenoxy)butoxy]aniline?
The IUPAC name of 3-[4-(3-methylphenoxy)butoxy]aniline (CID 39109349) is 3-[4-(3-methylphenoxy)butoxy]aniline.
What is the SMILES notation for 3-[4-(3-methylphenoxy)butoxy]aniline?
The canonical SMILES for 3-[4-(3-methylphenoxy)butoxy]aniline is Cc1cccc(OCCCCOc2cccc(N)c2)c1.
What is the InChIKey of 3-[4-(3-methylphenoxy)butoxy]aniline?
The InChIKey is RNILAFVFYJKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-14-6-4-8-16(12-14)19-10-2-3-11-20-17-9-5-7-15(18)13-17/h4-9,12-13H,2-3,10-11,18H2,1H3.
What are the key properties of 3-[4-(3-methylphenoxy)butoxy]aniline?
3-[4-(3-methylphenoxy)butoxy]aniline has a molecular weight of 271.36 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenoxy)butoxy]aniline is sourced from PubChem (CID 39109349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).