(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol

C14H18BrNO — CID 55183358

IUPAC(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol
SMILESC=CCN(CC=C)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C14H18BrNO/c1-4-8-16(9-5-2)14-7-6-12(11(3)17)10-13(14)15/h4-7,10-11,17H,1-2,8-9H2,3H3/t11-/m1/s1
InChIKeyVHMAYGNKWPFROD-LLVKDONJSA-N
MW296.21 g/mol
LogP3.68
Rot. Bonds6

About (1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol

(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol (PubChem CID 55183358) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol
PubChem CID55183358
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol
SMILESC=CCN(CC=C)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C14H18BrNO/c1-4-8-16(9-5-2)14-7-6-12(11(3)17)10-13(14)15/h4-7,10-11,17H,1-2,8-9H2,3H3/t11-/m1/s1
InChIKeyVHMAYGNKWPFROD-LLVKDONJSA-N
XLogP3.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol
CID 78939072
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63541259
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
CID 62909702
(1R)-1-[3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]ethanol
CID 103339609
(1R)-1-[3-bromo-4-(N-ethylanilino)phenyl]ethanol
CID 55185186
1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol
CID 113467856
1-[3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]phenyl]ethanol
CID 62908872
2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940265

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol?
The IUPAC name of (1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol (CID 55183358) is (1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol is C=CCN(CC=C)c1ccc([C@@H](C)O)cc1Br.
What is the InChIKey of (1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol?
The InChIKey is VHMAYGNKWPFROD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-4-8-16(9-5-2)14-7-6-12(11(3)17)10-13(14)15/h4-7,10-11,17H,1-2,8-9H2,3H3/t11-/m1/s1.
What are the key properties of (1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol?
(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol has a molecular weight of 296.21 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol is sourced from PubChem (CID 55183358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).