5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline

C13H20ClNO — CID 82552857

IUPAC5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline
SMILESCC(C)COc1c(N)cc(Cl)cc1C(C)C
InChIInChI=1S/C13H20ClNO/c1-8(2)7-16-13-11(9(3)4)5-10(14)6-12(13)15/h5-6,8-9H,7,15H2,1-4H3
InChIKeyIXDBWNDXKDIGJV-UHFFFAOYSA-N
MW241.76 g/mol
LogP4.08
Rot. Bonds4

About 5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline

5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline (PubChem CID 82552857) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline.

Molecular Properties

Compound Name5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline
PubChem CID82552857
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline
SMILESCC(C)COc1c(N)cc(Cl)cc1C(C)C
InChIInChI=1S/C13H20ClNO/c1-8(2)7-16-13-11(9(3)4)5-10(14)6-12(13)15/h5-6,8-9H,7,15H2,1-4H3
InChIKeyIXDBWNDXKDIGJV-UHFFFAOYSA-N
XLogP4.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline?
The IUPAC name of 5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline (CID 82552857) is 5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline.
What is the SMILES notation for 5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline?
The canonical SMILES for 5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline is CC(C)COc1c(N)cc(Cl)cc1C(C)C.
What is the InChIKey of 5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline?
The InChIKey is IXDBWNDXKDIGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-8(2)7-16-13-11(9(3)4)5-10(14)6-12(13)15/h5-6,8-9H,7,15H2,1-4H3.
What are the key properties of 5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline?
5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline has a molecular weight of 241.76 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylpropoxy)-3-propan-2-ylaniline is sourced from PubChem (CID 82552857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).