N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride

C13H19BrClNO2 — CID 17291767

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cc(Br)c(OCC)c(OC)c1.Cl
InChIInChI=1S/C13H18BrNO2.ClH/c1-4-6-15-9-10-7-11(14)13(17-5-2)12(8-10)16-3;/h4,7-8,15H,1,5-6,9H2,2-3H3;1H
InChIKeyFTRMLKQSMXXHKV-UHFFFAOYSA-N
MW336.66 g/mol
LogP3.55
Rot. Bonds7

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 17291767) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
PubChem CID17291767
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cc(Br)c(OCC)c(OC)c1.Cl
InChIInChI=1S/C13H18BrNO2.ClH/c1-4-6-15-9-10-7-11(14)13(17-5-2)12(8-10)16-3;/h4,7-8,15H,1,5-6,9H2,2-3H3;1H
InChIKeyFTRMLKQSMXXHKV-UHFFFAOYSA-N
XLogP3.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291731
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4719130
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17055348
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide
CID 4722322
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine
CID 4717931
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982106
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine
CID 60958221

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride (CID 17291767) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1cc(Br)c(OCC)c(OC)c1.Cl.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is FTRMLKQSMXXHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2.ClH/c1-4-6-15-9-10-7-11(14)13(17-5-2)12(8-10)16-3;/h4,7-8,15H,1,5-6,9H2,2-3H3;1H.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 336.66 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 17291767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).