(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine

C19H22BrNO2 — CID 2217269

IUPAC(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
SMILESC=CCOc1c(Br)cc(CN[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C19H22BrNO2/c1-4-10-23-19-17(20)11-15(12-18(19)22-3)13-21-14(2)16-8-6-5-7-9-16/h4-9,11-12,14,21H,1,10,13H2,2-3H3/t14-/m0/s1
InChIKeyUJOYCJHNNZPPHR-AWEZNQCLSA-N
MW376.29 g/mol
LogP4.87
Rot. Bonds8

About (1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine

(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine (PubChem CID 2217269) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is (1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
PubChem CID2217269
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC Name(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
SMILESC=CCOc1c(Br)cc(CN[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C19H22BrNO2/c1-4-10-23-19-17(20)11-15(12-18(19)22-3)13-21-14(2)16-8-6-5-7-9-16/h4-9,11-12,14,21H,1,10,13H2,2-3H3/t14-/m0/s1
InChIKeyUJOYCJHNNZPPHR-AWEZNQCLSA-N
XLogP4.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156385
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169
2-[2-bromo-6-methoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 1017380
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013
N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 112800109
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057343
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057213
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine (CID 2217269) is (1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine is C=CCOc1c(Br)cc(CN[C@@H](C)c2ccccc2)cc1OC.
What is the InChIKey of (1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine?
The InChIKey is UJOYCJHNNZPPHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22BrNO2/c1-4-10-23-19-17(20)11-15(12-18(19)22-3)13-21-14(2)16-8-6-5-7-9-16/h4-9,11-12,14,21H,1,10,13H2,2-3H3/t14-/m0/s1.
What are the key properties of (1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine?
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine has a molecular weight of 376.29 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 2217269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).