N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine

C19H21BrClNO2 — CID 4717931

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1
InChIInChI=1S/C19H21BrClNO2/c1-3-9-22-12-14-10-16(20)19(18(11-14)23-4-2)24-13-15-7-5-6-8-17(15)21/h3,5-8,10-11,22H,1,4,9,12-13H2,2H3
InChIKeyUJEKIUBSWRMWJP-UHFFFAOYSA-N
MW410.74 g/mol
LogP5.36
Rot. Bonds9

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine (PubChem CID 4717931) has the molecular formula C19H21BrClNO2 and a molecular weight of 410.74 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine
PubChem CID4717931
Molecular FormulaC19H21BrClNO2
Molecular Weight410.74 g/mol
Exact Mass409.04
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1
InChIInChI=1S/C19H21BrClNO2/c1-3-9-22-12-14-10-16(20)19(18(11-14)23-4-2)24-13-15-7-5-6-8-17(15)21/h3,5-8,10-11,22H,1,4,9,12-13H2,2H3
InChIKeyUJEKIUBSWRMWJP-UHFFFAOYSA-N
XLogP5.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.74
LogP ≤ 55.36
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-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295117
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289290
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720604
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207246
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17055348
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289549
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4719150
1-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741801

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine (CID 4717931) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine is C=CCNCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine?
The InChIKey is UJEKIUBSWRMWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClNO2/c1-3-9-22-12-14-10-16(20)19(18(11-14)23-4-2)24-13-15-7-5-6-8-17(15)21/h3,5-8,10-11,22H,1,4,9,12-13H2,2H3.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine has a molecular weight of 410.74 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 4717931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).