(4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine

C12H16ClN3O2 — CID 25016025

IUPAC(4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCOc1cc(N(C)C[C@H]2COC(N)=N2)ccc1Cl
InChIInChI=1S/C12H16ClN3O2/c1-16(6-8-7-18-12(14)15-8)9-3-4-10(13)11(5-9)17-2/h3-5,8H,6-7H2,1-2H3,(H2,14,15)/t8-/m0/s1
InChIKeyUBEOWMUIDPDBQY-QMMMGPOBSA-N
MW269.73 g/mol
LogP1.50
Rot. Bonds4

About (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 25016025) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID25016025
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name(4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCOc1cc(N(C)C[C@H]2COC(N)=N2)ccc1Cl
InChIInChI=1S/C12H16ClN3O2/c1-16(6-8-7-18-12(14)15-8)9-3-4-10(13)11(5-9)17-2/h3-5,8H,6-7H2,1-2H3,(H2,14,15)/t8-/m0/s1
InChIKeyUBEOWMUIDPDBQY-QMMMGPOBSA-N
XLogP1.50
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine with MolForge

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Related Compounds

N-(4-Chloro-3-methoxyphenyl)-2-{[2-(2-oxo-1,3-oxazolidin-3-YL)ethyl]amino}acetamide
CID 50953748
(4R)-4-[(N-ethyl-4-fluoro-3-methoxyanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 25016021
(4R)-4-[(4-fluoro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 25016022
(4S)-4-[(4-fluoro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 25016023
(4S)-4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 57667035
(4S)-4-[(N-ethyl-4-fluoro-3-methoxyanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 57667065
(4S)-4-[(4-fluoro-3-methoxy-N-propan-2-ylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 57667131
(3S)-1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine
CID 57840308
1-(4-Chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine
CID 57840667
1-(4-Chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine
CID 67104054
4-[(4-fluoro-3-methoxy-N-propan-2-ylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67270372
4-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67270530

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 25016025) is (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is COc1cc(N(C)C[C@H]2COC(N)=N2)ccc1Cl.
What is the InChIKey of (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is UBEOWMUIDPDBQY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-16(6-8-7-18-12(14)15-8)9-3-4-10(13)11(5-9)17-2/h3-5,8H,6-7H2,1-2H3,(H2,14,15)/t8-/m0/s1.
What are the key properties of (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 269.73 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-chloro-3-methoxy-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 25016025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).