3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol

C11H16BrNO — CID 115871987

IUPAC3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol
SMILESCc1ccc(NCC(C)CO)cc1Br
InChIInChI=1S/C11H16BrNO/c1-8(7-14)6-13-10-4-3-9(2)11(12)5-10/h3-5,8,13-14H,6-7H2,1-2H3
InChIKeyMRZDBLWJHDWKIR-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.80
Rot. Bonds4

About 3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol

3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol (PubChem CID 115871987) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol
PubChem CID115871987
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol
SMILESCc1ccc(NCC(C)CO)cc1Br
InChIInChI=1S/C11H16BrNO/c1-8(7-14)6-13-10-4-3-9(2)11(12)5-10/h3-5,8,13-14H,6-7H2,1-2H3
InChIKeyMRZDBLWJHDWKIR-UHFFFAOYSA-N
XLogP2.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluoro-4-methylanilino)-2-methylpropan-1-ol
CID 115871883
3-(3-iodo-4-methylanilino)-2-methylpropan-1-ol
CID 130498102
2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 63492470
1-(3-bromo-4-methylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 55200784
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 63334301
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
2-(3-bromo-4-methylanilino)-1-(2-fluorophenyl)ethanol
CID 63333952
2-(3-bromo-4-methylanilino)-1-(3,4-difluorophenyl)ethanol
CID 63334175
propan-2-yl 2-(3-bromo-4-methylanilino)acetate
CID 63333938
3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide
CID 63333816
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 63333784

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol?
The IUPAC name of 3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol (CID 115871987) is 3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol?
The canonical SMILES for 3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol is Cc1ccc(NCC(C)CO)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol?
The InChIKey is MRZDBLWJHDWKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-8(7-14)6-13-10-4-3-9(2)11(12)5-10/h3-5,8,13-14H,6-7H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol?
3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol has a molecular weight of 258.16 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol is sourced from PubChem (CID 115871987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).