4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine

C12H14ClN3O — CID 114182279

IUPAC4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1cnc(C(C)Nc2cc(Cl)ccc2N)o1
InChIInChI=1S/C12H14ClN3O/c1-7-6-15-12(17-7)8(2)16-11-5-9(13)3-4-10(11)14/h3-6,8,16H,14H2,1-2H3
InChIKeyZSQASDYAQQHEBG-UHFFFAOYSA-N
MW251.72 g/mol
LogP3.39
Rot. Bonds3

About 4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine

4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 114182279) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
PubChem CID114182279
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1cnc(C(C)Nc2cc(Cl)ccc2N)o1
InChIInChI=1S/C12H14ClN3O/c1-7-6-15-12(17-7)8(2)16-11-5-9(13)3-4-10(11)14/h3-6,8,16H,14H2,1-2H3
InChIKeyZSQASDYAQQHEBG-UHFFFAOYSA-N
XLogP3.39
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile
CID 106544926
4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 106389853
2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
CID 106387648
2-fluoro-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,4-diamine
CID 106387593
4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
CID 106387609
4-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106387726
3-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyridine-2,5-diamine
CID 114182292
5-chloro-2-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
CID 103949119
2-methoxy-4-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,4-diamine
CID 114182306
3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide
CID 106388558
2-amino-5-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile
CID 114182305
3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 114182553

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine (CID 114182279) is 4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine is Cc1cnc(C(C)Nc2cc(Cl)ccc2N)o1.
What is the InChIKey of 4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is ZSQASDYAQQHEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-7-6-15-12(17-7)8(2)16-11-5-9(13)3-4-10(11)14/h3-6,8,16H,14H2,1-2H3.
What are the key properties of 4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine?
4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 251.72 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 114182279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).