1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol

C15H24BrNO2 — CID 107262525

IUPAC1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CNc1c(C)cc(Br)cc1C
InChIInChI=1S/C15H24BrNO2/c1-4-5-6-19-10-14(18)9-17-15-11(2)7-13(16)8-12(15)3/h7-8,14,17-18H,4-6,9-10H2,1-3H3
InChIKeyNIZULNHRKZJSRO-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.66
Rot. Bonds8

About 1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol

1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol (PubChem CID 107262525) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol
PubChem CID107262525
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Name1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CNc1c(C)cc(Br)cc1C
InChIInChI=1S/C15H24BrNO2/c1-4-5-6-19-10-14(18)9-17-15-11(2)7-13(16)8-12(15)3/h7-8,14,17-18H,4-6,9-10H2,1-3H3
InChIKeyNIZULNHRKZJSRO-UHFFFAOYSA-N
XLogP3.66
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol
CID 107262463
1-(2-butoxyethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901639
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
(2R)-1-(4-bromo-2,6-dimethylanilino)propan-2-ol
CID 106931818
1-(3-bromo-5-methylanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 107583006
1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane
CID 156821729
1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60910056
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-(2-butoxyethoxy)-3-(3-iodoanilino)propan-2-ol
CID 60900613
1-(2-butoxyethoxy)-3-(2-fluoro-5-methylanilino)propan-2-ol
CID 60901744
2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol
CID 155231458
1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol?
The IUPAC name of 1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol (CID 107262525) is 1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol?
The canonical SMILES for 1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol is CCCCOCC(O)CNc1c(C)cc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol?
The InChIKey is NIZULNHRKZJSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-4-5-6-19-10-14(18)9-17-15-11(2)7-13(16)8-12(15)3/h7-8,14,17-18H,4-6,9-10H2,1-3H3.
What are the key properties of 1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol?
1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol has a molecular weight of 330.27 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol is sourced from PubChem (CID 107262525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).