(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol

C15H18BrNO2 — CID 78940037

IUPAC(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
SMILESCCN(Cc1ccco1)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C15H18BrNO2/c1-3-17(10-13-5-4-8-19-13)15-7-6-12(11(2)18)9-14(15)16/h4-9,11,18H,3,10H2,1-2H3/t11-/m0/s1
InChIKeyRVFDWIVGALGRHR-NSHDSACASA-N
MW324.22 g/mol
LogP4.12
Rot. Bonds5

About (1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol

(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol (PubChem CID 78940037) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
PubChem CID78940037
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
SMILESCCN(Cc1ccco1)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C15H18BrNO2/c1-3-17(10-13-5-4-8-19-13)15-7-6-12(11(2)18)9-14(15)16/h4-9,11,18H,3,10H2,1-2H3/t11-/m0/s1
InChIKeyRVFDWIVGALGRHR-NSHDSACASA-N
XLogP4.12
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
CID 62909702
(1R)-1-[3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940163
3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile
CID 82796951
(1R)-1-[2-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
CID 55183202
1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63541259
2-bromo-4-[1-(ethylamino)ethyl]-N-(furan-2-ylmethyl)-N-methylaniline
CID 62909357
2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940265
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
(1R)-1-[3-bromo-4-(N-ethylanilino)phenyl]ethanol
CID 55185186
5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide
CID 114891439
(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol
CID 55183358

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol (CID 78940037) is (1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol is CCN(Cc1ccco1)c1ccc([C@H](C)O)cc1Br.
What is the InChIKey of (1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol?
The InChIKey is RVFDWIVGALGRHR-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-3-17(10-13-5-4-8-19-13)15-7-6-12(11(2)18)9-14(15)16/h4-9,11,18H,3,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol?
(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol has a molecular weight of 324.22 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol is sourced from PubChem (CID 78940037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).