1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol

C13H20BrNO3 — CID 60898341

IUPAC1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol
SMILESCCOCCOCC(O)CNc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO3/c1-2-17-6-7-18-10-13(16)9-15-12-5-3-4-11(14)8-12/h3-5,8,13,15-16H,2,6-7,9-10H2,1H3
InChIKeyAPDFQZWYGSQVLJ-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.28
Rot. Bonds9

About 1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol

1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol (PubChem CID 60898341) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol
PubChem CID60898341
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol
SMILESCCOCCOCC(O)CNc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO3/c1-2-17-6-7-18-10-13(16)9-15-12-5-3-4-11(14)8-12/h3-5,8,13,15-16H,2,6-7,9-10H2,1H3
InChIKeyAPDFQZWYGSQVLJ-UHFFFAOYSA-N
XLogP2.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethoxy)-3-(3-fluoroanilino)propan-2-ol
CID 60897562
1-(3-bromo-5-methylanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 107583006
(2S)-1-(3-bromoanilino)butan-2-ol
CID 93345591
1-(3-bromoanilino)-3-propan-2-yloxypropan-2-ol
CID 60898175
1-(2,5-dibromoanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 61467302
1-[1-(3-bromophenyl)ethylamino]-3-(2-ethoxyethoxy)propan-2-ol
CID 60746287
1-(3-bromoanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 60898174
1-(3-chloroanilino)-3-ethoxypropan-2-ol
CID 63932337
1-(3-bromoanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 60719999
1-(3-bromoanilino)-3-(3-ethylphenoxy)propan-2-ol
CID 60898167
1-(3-bromoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60898164
1-amino-3-(3-bromoanilino)propan-2-ol
CID 15564361

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol?
The IUPAC name of 1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol (CID 60898341) is 1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol?
The canonical SMILES for 1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol is CCOCCOCC(O)CNc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol?
The InChIKey is APDFQZWYGSQVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-2-17-6-7-18-10-13(16)9-15-12-5-3-4-11(14)8-12/h3-5,8,13,15-16H,2,6-7,9-10H2,1H3.
What are the key properties of 1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol?
1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol has a molecular weight of 318.21 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol is sourced from PubChem (CID 60898341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).