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

C18H19BrClNO2 — CID 66534386

IUPACN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H19BrClNO2/c1-3-8-21-11-14-9-17(22-2)18(10-16(14)19)23-12-13-4-6-15(20)7-5-13/h3-7,9-10,21H,1,8,11-12H2,2H3
InChIKeyQTVBNPLFQGBCJT-UHFFFAOYSA-N
MW396.71 g/mol
LogP4.97
Rot. Bonds8

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

N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine (PubChem CID 66534386) has the molecular formula C18H19BrClNO2 and a molecular weight of 396.71 g/mol. Its IUPAC name is N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
PubChem CID66534386
Molecular FormulaC18H19BrClNO2
Molecular Weight396.71 g/mol
Exact Mass395.03
IUPAC NameN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H19BrClNO2/c1-3-8-21-11-14-9-17(22-2)18(10-16(14)19)23-12-13-4-6-15(20)7-5-13/h3-7,9-10,21H,1,8,11-12H2,2H3
InChIKeyQTVBNPLFQGBCJT-UHFFFAOYSA-N
XLogP4.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.71
LogP ≤ 54.97
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-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66534484
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66535212
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529157
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66534473
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66535091
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534349
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529341
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534407
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291748
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66544463

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine (CID 66534386) is N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine is C=CCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine?
The InChIKey is QTVBNPLFQGBCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO2/c1-3-8-21-11-14-9-17(22-2)18(10-16(14)19)23-12-13-4-6-15(20)7-5-13/h3-7,9-10,21H,1,8,11-12H2,2H3.
What are the key properties of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine?
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine has a molecular weight of 396.71 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 66534386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).