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

C14H22BrNO2 — CID 107262463

IUPAC1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CNc1ccc(Br)c(C)c1
InChIInChI=1S/C14H22BrNO2/c1-3-4-7-18-10-13(17)9-16-12-5-6-14(15)11(2)8-12/h5-6,8,13,16-17H,3-4,7,9-10H2,1-2H3
InChIKeyWQCJMIPIDGYNOT-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.35
Rot. Bonds8

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

1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol (PubChem CID 107262463) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol
PubChem CID107262463
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CNc1ccc(Br)c(C)c1
InChIInChI=1S/C14H22BrNO2/c1-3-4-7-18-10-13(17)9-16-12-5-6-14(15)11(2)8-12/h5-6,8,13,16-17H,3-4,7,9-10H2,1-2H3
InChIKeyWQCJMIPIDGYNOT-UHFFFAOYSA-N
XLogP3.35
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.35
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-(2-butoxyethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901639
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 63333784
1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol
CID 107262525
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
1-amino-3-(4-bromo-3-methylanilino)propan-2-ol
CID 82044855
1-(3,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60898959
1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152
1-(2-butoxyethoxy)-3-(3-iodoanilino)propan-2-ol
CID 60900613
1-(4-bromo-3-methylanilino)-3-(diethylamino)propan-2-ol
CID 60897509
1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol
CID 107262488

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol?
The IUPAC name of 1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol (CID 107262463) is 1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol.
What is the SMILES notation for 1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol?
The canonical SMILES for 1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol is CCCCOCC(O)CNc1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol?
The InChIKey is WQCJMIPIDGYNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-3-4-7-18-10-13(17)9-16-12-5-6-14(15)11(2)8-12/h5-6,8,13,16-17H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol?
1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol is sourced from PubChem (CID 107262463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).