4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline

C16H18ClNO — CID 115469223

IUPAC4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline
SMILESCc1cc(Oc2cc(Cl)ccc2N)ccc1C(C)C
InChIInChI=1S/C16H18ClNO/c1-10(2)14-6-5-13(8-11(14)3)19-16-9-12(17)4-7-15(16)18/h4-10H,18H2,1-3H3
InChIKeyMFYBMKWQFFXKLT-UHFFFAOYSA-N
MW275.78 g/mol
LogP5.15
Rot. Bonds3

About 4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline

4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline (PubChem CID 115469223) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline.

Molecular Properties

Compound Name4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline
PubChem CID115469223
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline
SMILESCc1cc(Oc2cc(Cl)ccc2N)ccc1C(C)C
InChIInChI=1S/C16H18ClNO/c1-10(2)14-6-5-13(8-11(14)3)19-16-9-12(17)4-7-15(16)18/h4-10H,18H2,1-3H3
InChIKeyMFYBMKWQFFXKLT-UHFFFAOYSA-N
XLogP5.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.78
LogP ≤ 55.15
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

5-fluoro-4-methyl-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 103590913
4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)benzenecarboximidamide
CID 63523806
4-fluoro-5-iodo-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 66102111
5-methyl-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 43349562
4-(2,5-dichlorophenoxy)-2-methylaniline
CID 43436377
6-chloro-2-(3-methyl-4-propan-2-ylphenoxy)pyridin-3-amine
CID 115474420
5-chloro-2-(3-methyl-4-propan-2-ylphenoxy)benzenecarboximidamide
CID 63523635
1,2-difluoro-4-methyl-5-(3-methyl-4-propan-2-ylphenoxy)benzene
CID 177076482
2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 115499738
4-chloro-2-methyl-1-propan-2-ylbenzene;hydrogen peroxide
CID 175483234
2-[3-methyl-4-(3-methyl-4-propan-2-ylphenoxy)phenyl]ethanamine
CID 63815601
5-methyl-2-(3-methyl-4-propan-2-ylphenoxy)pyridin-4-amine
CID 83265567

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline?
The IUPAC name of 4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline (CID 115469223) is 4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline.
What is the SMILES notation for 4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline?
The canonical SMILES for 4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline is Cc1cc(Oc2cc(Cl)ccc2N)ccc1C(C)C.
What is the InChIKey of 4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline?
The InChIKey is MFYBMKWQFFXKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-10(2)14-6-5-13(8-11(14)3)19-16-9-12(17)4-7-15(16)18/h4-10H,18H2,1-3H3.
What are the key properties of 4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline?
4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline has a molecular weight of 275.78 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline is sourced from PubChem (CID 115469223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).