1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol

C15H21BrClNO3 — CID 104723529

IUPAC1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCc1cc(Br)c(NCC(O)COCC2CCCO2)cc1Cl
InChIInChI=1S/C15H21BrClNO3/c1-10-5-13(16)15(6-14(10)17)18-7-11(19)8-20-9-12-3-2-4-21-12/h5-6,11-12,18-19H,2-4,7-9H2,1H3
InChIKeyXMADKGOXSGWXEK-UHFFFAOYSA-N
MW378.69 g/mol
LogP3.38
Rot. Bonds7

About 1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol

1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 104723529) has the molecular formula C15H21BrClNO3 and a molecular weight of 378.69 g/mol. Its IUPAC name is 1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID104723529
Molecular FormulaC15H21BrClNO3
Molecular Weight378.69 g/mol
Exact Mass377.04
IUPAC Name1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCc1cc(Br)c(NCC(O)COCC2CCCO2)cc1Cl
InChIInChI=1S/C15H21BrClNO3/c1-10-5-13(16)15(6-14(10)17)18-7-11(19)8-20-9-12-3-2-4-21-12/h5-6,11-12,18-19H,2-4,7-9H2,1H3
InChIKeyXMADKGOXSGWXEK-UHFFFAOYSA-N
XLogP3.38
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.69
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromoanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60896835
1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 63334174
1-(2-chloro-4-fluoroanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60900045
1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol
CID 113445450
1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81288502
1-(2,6-difluoro-3-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 82801882
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81355892
1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60746205
1-[1-(5-methylfuran-2-yl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 61040225
1-[[(1R)-1-(2-methylphenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81364457
1-chloro-3-(oxan-2-ylmethoxy)propan-2-ol
CID 112560571
1-(cycloheptylamino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60634305

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 104723529) is 1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol is Cc1cc(Br)c(NCC(O)COCC2CCCO2)cc1Cl.
What is the InChIKey of 1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is XMADKGOXSGWXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO3/c1-10-5-13(16)15(6-14(10)17)18-7-11(19)8-20-9-12-3-2-4-21-12/h5-6,11-12,18-19H,2-4,7-9H2,1H3.
What are the key properties of 1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 378.69 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 104723529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).