3-chloro-4-propan-2-yloxyaniline

C9H12ClNO — CID 6500394

IUPAC3-chloro-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(N)cc1Cl
InChIInChI=1S/C9H12ClNO/c1-6(2)12-9-4-3-7(11)5-8(9)10/h3-6H,11H2,1-2H3
InChIKeyYXBDJALKYPUAFT-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.71
Rot. Bonds2

About 3-chloro-4-propan-2-yloxyaniline

3-chloro-4-propan-2-yloxyaniline (PubChem CID 6500394) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 3-chloro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-4-propan-2-yloxyaniline
PubChem CID6500394
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name3-chloro-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(N)cc1Cl
InChIInChI=1S/C9H12ClNO/c1-6(2)12-9-4-3-7(11)5-8(9)10/h3-6H,11H2,1-2H3
InChIKeyYXBDJALKYPUAFT-UHFFFAOYSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.71
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 3-chloro-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-4-propan-2-yloxyaniline (CID 6500394) is 3-chloro-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-4-propan-2-yloxyaniline is CC(C)Oc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-propan-2-yloxyaniline?
The InChIKey is YXBDJALKYPUAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-6(2)12-9-4-3-7(11)5-8(9)10/h3-6H,11H2,1-2H3.
What are the key properties of 3-chloro-4-propan-2-yloxyaniline?
3-chloro-4-propan-2-yloxyaniline has a molecular weight of 185.65 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propan-2-yloxyaniline is sourced from PubChem (CID 6500394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).