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

C12H14ClN3O — CID 113315624

IUPAC4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(CN(C)c2cc(Cl)ccc2N)no1
InChIInChI=1S/C12H14ClN3O/c1-8-5-10(15-17-8)7-16(2)12-6-9(13)3-4-11(12)14/h3-6H,7,14H2,1-2H3
InChIKeyGGAPRTJVKSTMRA-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.86
Rot. Bonds3

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

4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine (PubChem CID 113315624) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
PubChem CID113315624
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(CN(C)c2cc(Cl)ccc2N)no1
InChIInChI=1S/C12H14ClN3O/c1-8-5-10(15-17-8)7-16(2)12-6-9(13)3-4-11(12)14/h3-6H,7,14H2,1-2H3
InChIKeyGGAPRTJVKSTMRA-UHFFFAOYSA-N
XLogP2.86
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 43588143
1-N,4-dimethyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,3-diamine
CID 62911287
4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine
CID 107466001
2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine
CID 63734774
5-amino-6-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-1,3-dihydroindol-2-one
CID 43588157
2-ethoxy-4-N-methyl-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine
CID 63670329
1-[2-amino-5-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]phenyl]ethanone
CID 104612411
4-chloro-2-N-[(2,6-difluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466040
2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine
CID 107466105
5-[(5-chloro-2-fluoro-N-methylanilino)methyl]-1,2-oxazol-3-amine
CID 117038908
4-chloro-2-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-N-methylbenzene-1,2-diamine
CID 107466224

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine (CID 113315624) is 4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine is Cc1cc(CN(C)c2cc(Cl)ccc2N)no1.
What is the InChIKey of 4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is GGAPRTJVKSTMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8-5-10(15-17-8)7-16(2)12-6-9(13)3-4-11(12)14/h3-6H,7,14H2,1-2H3.
What are the key properties of 4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine?
4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 251.72 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 113315624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).