(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol

C19H22BrNO3 — CID 8623169

IUPAC(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
SMILESC=CCOc1c(Br)cc(CNC[C@H](O)c2ccccc2)cc1OC
InChIInChI=1S/C19H22BrNO3/c1-3-9-24-19-16(20)10-14(11-18(19)23-2)12-21-13-17(22)15-7-5-4-6-8-15/h3-8,10-11,17,21-22H,1,9,12-13H2,2H3/t17-/m0/s1
InChIKeyCTRSVYBCCFVISJ-KRWDZBQOSA-N
MW392.29 g/mol
LogP3.85
Rot. Bonds9

About (1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol

(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol (PubChem CID 8623169) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is (1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
PubChem CID8623169
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
SMILESC=CCOc1c(Br)cc(CNC[C@H](O)c2ccccc2)cc1OC
InChIInChI=1S/C19H22BrNO3/c1-3-9-24-19-16(20)10-14(11-18(19)23-2)12-21-13-17(22)15-7-5-4-6-8-15/h3-8,10-11,17,21-22H,1,9,12-13H2,2H3/t17-/m0/s1
InChIKeyCTRSVYBCCFVISJ-KRWDZBQOSA-N
XLogP3.85
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17054533
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721232
1-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17295818
2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51987236
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156385
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
N-[[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63487203
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720604

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol?
The IUPAC name of (1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol (CID 8623169) is (1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol.
What is the SMILES notation for (1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol?
The canonical SMILES for (1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol is C=CCOc1c(Br)cc(CNC[C@H](O)c2ccccc2)cc1OC.
What is the InChIKey of (1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol?
The InChIKey is CTRSVYBCCFVISJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-3-9-24-19-16(20)10-14(11-18(19)23-2)12-21-13-17(22)15-7-5-4-6-8-15/h3-8,10-11,17,21-22H,1,9,12-13H2,2H3/t17-/m0/s1.
What are the key properties of (1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol?
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol has a molecular weight of 392.29 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol is sourced from PubChem (CID 8623169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).