(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol

C12H14Cl2N2O2 — CID 59902539

IUPAC(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol
SMILESCC[C@H](NC)C(O)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C12H14Cl2N2O2/c1-3-8(15-2)10(17)12-16-9-5-6(13)4-7(14)11(9)18-12/h4-5,8,10,15,17H,3H2,1-2H3/t8-,10?/m0/s1
InChIKeyXMBKPROBMCNWAN-PEHGTWAWSA-N
MW289.16 g/mol
LogP3.17
Rot. Bonds4

About (2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol

(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol (PubChem CID 59902539) has the molecular formula C12H14Cl2N2O2 and a molecular weight of 289.16 g/mol. Its IUPAC name is (2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol.

Molecular Properties

Compound Name(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol
PubChem CID59902539
Molecular FormulaC12H14Cl2N2O2
Molecular Weight289.16 g/mol
Exact Mass288.04
IUPAC Name(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol
SMILESCC[C@H](NC)C(O)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C12H14Cl2N2O2/c1-3-8(15-2)10(17)12-16-9-5-6(13)4-7(14)11(9)18-12/h4-5,8,10,15,17H,3H2,1-2H3/t8-,10?/m0/s1
InChIKeyXMBKPROBMCNWAN-PEHGTWAWSA-N
XLogP3.17
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid
CID 66756721
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 107675982
5,7-dichloro-1,3-benzoxazol-2-amine
CID 46942325
5-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-ethylpentan-1-amine
CID 107676160
1-(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)-N-methylmethanamine;cyclopentane
CID 166557075
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 107676406
5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate
CID 88803345
2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid
CID 122048793
7-bromo-5-chloro-2-propan-2-yl-1,3-benzoxazole
CID 82095523
(3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid
CID 70993485
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107675946
tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate
CID 18465745

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol?
The IUPAC name of (2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol (CID 59902539) is (2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol.
What is the SMILES notation for (2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol?
The canonical SMILES for (2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol is CC[C@H](NC)C(O)c1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of (2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol?
The InChIKey is XMBKPROBMCNWAN-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2/c1-3-8(15-2)10(17)12-16-9-5-6(13)4-7(14)11(9)18-12/h4-5,8,10,15,17H,3H2,1-2H3/t8-,10?/m0/s1.
What are the key properties of (2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol?
(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol has a molecular weight of 289.16 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol is sourced from PubChem (CID 59902539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).