2-tert-butyl-3-chloroaniline

C10H14ClN — CID 68787063

IUPAC2-tert-butyl-3-chloroaniline
SMILESCC(C)(C)c1c(N)cccc1Cl
InChIInChI=1S/C10H14ClN/c1-10(2,3)9-7(11)5-4-6-8(9)12/h4-6H,12H2,1-3H3
InChIKeyJYRNDYMPHDYAJJ-UHFFFAOYSA-N
MW183.68 g/mol
LogP3.22
Rot. Bonds

About 2-tert-butyl-3-chloroaniline

2-tert-butyl-3-chloroaniline (PubChem CID 68787063) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is 2-tert-butyl-3-chloroaniline.

Molecular Properties

Compound Name2-tert-butyl-3-chloroaniline
PubChem CID68787063
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC Name2-tert-butyl-3-chloroaniline
SMILESCC(C)(C)c1c(N)cccc1Cl
InChIInChI=1S/C10H14ClN/c1-10(2,3)9-7(11)5-4-6-8(9)12/h4-6H,12H2,1-3H3
InChIKeyJYRNDYMPHDYAJJ-UHFFFAOYSA-N
XLogP3.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-chloroaniline?
The IUPAC name of 2-tert-butyl-3-chloroaniline (CID 68787063) is 2-tert-butyl-3-chloroaniline.
What is the SMILES notation for 2-tert-butyl-3-chloroaniline?
The canonical SMILES for 2-tert-butyl-3-chloroaniline is CC(C)(C)c1c(N)cccc1Cl.
What is the InChIKey of 2-tert-butyl-3-chloroaniline?
The InChIKey is JYRNDYMPHDYAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN/c1-10(2,3)9-7(11)5-4-6-8(9)12/h4-6H,12H2,1-3H3.
What are the key properties of 2-tert-butyl-3-chloroaniline?
2-tert-butyl-3-chloroaniline has a molecular weight of 183.68 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-chloroaniline is sourced from PubChem (CID 68787063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).