4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine

C12H13ClN2O — CID 115127679

IUPAC4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine
SMILESCc1ccc(N(C)c2cc(Cl)ccc2N)o1
InChIInChI=1S/C12H13ClN2O/c1-8-3-6-12(16-8)15(2)11-7-9(13)4-5-10(11)14/h3-7H,14H2,1-2H3
InChIKeyDVQWVVXLMTXUAG-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.59
Rot. Bonds2

About 4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine

4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine (PubChem CID 115127679) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine
PubChem CID115127679
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine
SMILESCc1ccc(N(C)c2cc(Cl)ccc2N)o1
InChIInChI=1S/C12H13ClN2O/c1-8-3-6-12(16-8)15(2)11-7-9(13)4-5-10(11)14/h3-7H,14H2,1-2H3
InChIKeyDVQWVVXLMTXUAG-UHFFFAOYSA-N
XLogP3.59
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine (CID 115127679) is 4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine is Cc1ccc(N(C)c2cc(Cl)ccc2N)o1.
What is the InChIKey of 4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine?
The InChIKey is DVQWVVXLMTXUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-8-3-6-12(16-8)15(2)11-7-9(13)4-5-10(11)14/h3-7H,14H2,1-2H3.
What are the key properties of 4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine?
4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine has a molecular weight of 236.70 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-methyl-2-N-(5-methylfuran-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 115127679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).