3-(4-butylphenoxy)-5-methylaniline

C17H21NO — CID 112648538

IUPAC3-(4-butylphenoxy)-5-methylaniline
SMILESCCCCc1ccc(Oc2cc(C)cc(N)c2)cc1
InChIInChI=1S/C17H21NO/c1-3-4-5-14-6-8-16(9-7-14)19-17-11-13(2)10-15(18)12-17/h6-12H,3-5,18H2,1-2H3
InChIKeyPESWTKRUMYIPKM-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.71
Rot. Bonds5

About 3-(4-butylphenoxy)-5-methylaniline

3-(4-butylphenoxy)-5-methylaniline (PubChem CID 112648538) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(4-butylphenoxy)-5-methylaniline.

Molecular Properties

Compound Name3-(4-butylphenoxy)-5-methylaniline
PubChem CID112648538
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name3-(4-butylphenoxy)-5-methylaniline
SMILESCCCCc1ccc(Oc2cc(C)cc(N)c2)cc1
InChIInChI=1S/C17H21NO/c1-3-4-5-14-6-8-16(9-7-14)19-17-11-13(2)10-15(18)12-17/h6-12H,3-5,18H2,1-2H3
InChIKeyPESWTKRUMYIPKM-UHFFFAOYSA-N
XLogP4.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
3-methoxy-5-(4-propylphenoxy)aniline
CID 80749252
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione
CID 159616375
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
6-(4-butylphenoxy)-5-methylpyridin-3-amine
CID 115492232
4-[3-(4-aminophenoxy)-5-methylphenoxy]aniline
CID 59187914
3-[3-(3-amino-5-methylphenoxy)phenoxy]-5-methylaniline
CID 19762800
O-(4-butylphenyl)hydroxylamine
CID 176620577
4-[7-[4-(4-aminophenoxy)phenyl]heptyl]aniline
CID 59646168
acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene
CID 142415124
4-(4-butylphenoxy)benzaldehyde
CID 10824839

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenoxy)-5-methylaniline?
The IUPAC name of 3-(4-butylphenoxy)-5-methylaniline (CID 112648538) is 3-(4-butylphenoxy)-5-methylaniline.
What is the SMILES notation for 3-(4-butylphenoxy)-5-methylaniline?
The canonical SMILES for 3-(4-butylphenoxy)-5-methylaniline is CCCCc1ccc(Oc2cc(C)cc(N)c2)cc1.
What is the InChIKey of 3-(4-butylphenoxy)-5-methylaniline?
The InChIKey is PESWTKRUMYIPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-3-4-5-14-6-8-16(9-7-14)19-17-11-13(2)10-15(18)12-17/h6-12H,3-5,18H2,1-2H3.
What are the key properties of 3-(4-butylphenoxy)-5-methylaniline?
3-(4-butylphenoxy)-5-methylaniline has a molecular weight of 255.36 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenoxy)-5-methylaniline is sourced from PubChem (CID 112648538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).