4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline

C17H20ClNO — CID 29012989

IUPAC4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline
SMILESCc1ccc(C(C)(C)C)c(Oc2ccc(N)cc2Cl)c1
InChIInChI=1S/C17H20ClNO/c1-11-5-7-13(17(2,3)4)16(9-11)20-15-8-6-12(19)10-14(15)18/h5-10H,19H2,1-4H3
InChIKeyVSDWYWXQZHXPTD-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.32
Rot. Bonds2

About 4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline

4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline (PubChem CID 29012989) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline.

Molecular Properties

Compound Name4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline
PubChem CID29012989
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline
SMILESCc1ccc(C(C)(C)C)c(Oc2ccc(N)cc2Cl)c1
InChIInChI=1S/C17H20ClNO/c1-11-5-7-13(17(2,3)4)16(9-11)20-15-8-6-12(19)10-14(15)18/h5-10H,19H2,1-4H3
InChIKeyVSDWYWXQZHXPTD-UHFFFAOYSA-N
XLogP5.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.32
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

3-(2-tert-butyl-5-methylphenoxy)aniline
CID 80752414
4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline
CID 106890935
4-(2-chloro-4-methylphenoxy)-3-iodoaniline
CID 66094007
1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene
CID 63565889
4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine
CID 174829931
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
CID 62670401
2-(2-tert-butyl-5-methylphenoxy)-5-chlorobenzaldehyde
CID 114844809
5-amino-2-(2-chloro-4-methylphenoxy)benzamide
CID 62671488
2-(2-tert-butyl-5-methylphenoxy)-6-fluoroaniline
CID 60789578
3-chloro-4-[(5-methyl-2-pyridinyl)oxy]aniline
CID 43173727
2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile
CID 63513427
4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile
CID 104712581

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline?
The IUPAC name of 4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline (CID 29012989) is 4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline.
What is the SMILES notation for 4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline?
The canonical SMILES for 4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline is Cc1ccc(C(C)(C)C)c(Oc2ccc(N)cc2Cl)c1.
What is the InChIKey of 4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline?
The InChIKey is VSDWYWXQZHXPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-11-5-7-13(17(2,3)4)16(9-11)20-15-8-6-12(19)10-14(15)18/h5-10H,19H2,1-4H3.
What are the key properties of 4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline?
4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline has a molecular weight of 289.81 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline is sourced from PubChem (CID 29012989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).