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

C15H22BrNO3 — CID 63334174

IUPAC1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCc1ccc(NCC(O)COCC2CCCO2)cc1Br
InChIInChI=1S/C15H22BrNO3/c1-11-4-5-12(7-15(11)16)17-8-13(18)9-19-10-14-3-2-6-20-14/h4-5,7,13-14,17-18H,2-3,6,8-10H2,1H3
InChIKeyWEQSTLYQEXNYQD-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.73
Rot. Bonds7

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

1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 63334174) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID63334174
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCc1ccc(NCC(O)COCC2CCCO2)cc1Br
InChIInChI=1S/C15H22BrNO3/c1-11-4-5-12(7-15(11)16)17-8-13(18)9-19-10-14-3-2-6-20-14/h4-5,7,13-14,17-18H,2-3,6,8-10H2,1H3
InChIKeyWEQSTLYQEXNYQD-UHFFFAOYSA-N
XLogP2.73
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methylanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 55200974
1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 104723529
1-(2-bromoanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60896835
1-(2,6-difluoro-3-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 82801882
1-(3-bromo-4-methylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 55200784
1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81288502
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 63333784
1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol
CID 171439816
1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60746205
1-(2-chloro-4-fluoroanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60900045
1-[[(1R)-1-(2-methylphenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81364457
1-[1-(5-methylfuran-2-yl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 61040225

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 63334174) is 1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol is Cc1ccc(NCC(O)COCC2CCCO2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is WEQSTLYQEXNYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-11-4-5-12(7-15(11)16)17-8-13(18)9-19-10-14-3-2-6-20-14/h4-5,7,13-14,17-18H,2-3,6,8-10H2,1H3.
What are the key properties of 1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 344.25 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 63334174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).