4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline

C17H20ClNO — CID 79582501

IUPAC4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
SMILESCc1ccc(C(C)C)c(OCc2cc(Cl)ccc2N)c1
InChIInChI=1S/C17H20ClNO/c1-11(2)15-6-4-12(3)8-17(15)20-10-13-9-14(18)5-7-16(13)19/h4-9,11H,10,19H2,1-3H3
InChIKeySGJCGXBLLLWORQ-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.93
Rot. Bonds4

About 4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline

4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline (PubChem CID 79582501) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
PubChem CID79582501
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
SMILESCc1ccc(C(C)C)c(OCc2cc(Cl)ccc2N)c1
InChIInChI=1S/C17H20ClNO/c1-11(2)15-6-4-12(3)8-17(15)20-10-13-9-14(18)5-7-16(13)19/h4-9,11H,10,19H2,1-3H3
InChIKeySGJCGXBLLLWORQ-UHFFFAOYSA-N
XLogP4.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.93
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

4-chloro-2-[(2,5-dimethylphenoxy)methyl]aniline
CID 79582976
(1S)-1-[2-[(5-chloro-2-fluorophenyl)methoxy]-4-methylphenyl]ethanol
CID 103046969
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 79582746
[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 22688609
N-(2-amino-4-chlorophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 91689013
2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene
CID 60627989
[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 22688691
2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline
CID 79582431
2-[(2-chloro-4-methylphenyl)methoxy]-4-methylaniline
CID 106861414
5-chloro-2-[(2,4-dimethylphenyl)methoxy]aniline
CID 82133164
N-[(2,4-dichlorophenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 46762453
[4-chloro-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]methanol
CID 114846021

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline?
The IUPAC name of 4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline (CID 79582501) is 4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline?
The canonical SMILES for 4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline is Cc1ccc(C(C)C)c(OCc2cc(Cl)ccc2N)c1.
What is the InChIKey of 4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline?
The InChIKey is SGJCGXBLLLWORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-11(2)15-6-4-12(3)8-17(15)20-10-13-9-14(18)5-7-16(13)19/h4-9,11H,10,19H2,1-3H3.
What are the key properties of 4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline?
4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline has a molecular weight of 289.81 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline is sourced from PubChem (CID 79582501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).