1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol

C14H22BrNO2 — CID 54029752

IUPAC1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol
SMILESCCc1ccc(N(CC(C)O)CC(C)O)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-4-12-5-6-13(7-14(12)15)16(8-10(2)17)9-11(3)18/h5-7,10-11,17-18H,4,8-9H2,1-3H3
InChIKeyLESVOVOIPKOOGU-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.58
Rot. Bonds6

About 1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol

1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol (PubChem CID 54029752) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol
PubChem CID54029752
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol
SMILESCCc1ccc(N(CC(C)O)CC(C)O)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-4-12-5-6-13(7-14(12)15)16(8-10(2)17)9-11(3)18/h5-7,10-11,17-18H,4,8-9H2,1-3H3
InChIKeyLESVOVOIPKOOGU-UHFFFAOYSA-N
XLogP2.58
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol?
The IUPAC name of 1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol (CID 54029752) is 1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol.
What is the SMILES notation for 1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol?
The canonical SMILES for 1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol is CCc1ccc(N(CC(C)O)CC(C)O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol?
The InChIKey is LESVOVOIPKOOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-12-5-6-13(7-14(12)15)16(8-10(2)17)9-11(3)18/h5-7,10-11,17-18H,4,8-9H2,1-3H3.
What are the key properties of 1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol?
1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-ethyl-N-(2-hydroxypropyl)anilino]propan-2-ol is sourced from PubChem (CID 54029752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).