2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine

C11H17ClN2 — CID 130526535

IUPAC2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine
SMILESCc1c(Cl)ccc(N)c1NC(C)(C)C
InChIInChI=1S/C11H17ClN2/c1-7-8(12)5-6-9(13)10(7)14-11(2,3)4/h5-6,14H,13H2,1-4H3
InChIKeyVOTCLDWYNHMKPI-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.44
Rot. Bonds1

About 2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine

2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine (PubChem CID 130526535) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine
PubChem CID130526535
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine
SMILESCc1c(Cl)ccc(N)c1NC(C)(C)C
InChIInChI=1S/C11H17ClN2/c1-7-8(12)5-6-9(13)10(7)14-11(2,3)4/h5-6,14H,13H2,1-4H3
InChIKeyVOTCLDWYNHMKPI-UHFFFAOYSA-N
XLogP3.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.44
H-Bond Donors ≤ 52
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 2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine (CID 130526535) is 2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine is Cc1c(Cl)ccc(N)c1NC(C)(C)C.
What is the InChIKey of 2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine?
The InChIKey is VOTCLDWYNHMKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-7-8(12)5-6-9(13)10(7)14-11(2,3)4/h5-6,14H,13H2,1-4H3.
What are the key properties of 2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine?
2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine has a molecular weight of 212.72 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-4-chloro-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 130526535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).