N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine

C18H18BrClFNO2 — CID 66536519

IUPACN-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1c(Br)ccc(OC)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H18BrClFNO2/c1-3-8-22-10-14-15(19)6-7-17(23-2)18(14)24-11-12-4-5-13(21)9-16(12)20/h3-7,9,22H,1,8,10-11H2,2H3
InChIKeyIXAJJWHBVQYMGL-UHFFFAOYSA-N
MW414.70 g/mol
LogP5.10
Rot. Bonds8

About N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine

N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine (PubChem CID 66536519) has the molecular formula C18H18BrClFNO2 and a molecular weight of 414.70 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
PubChem CID66536519
Molecular FormulaC18H18BrClFNO2
Molecular Weight414.70 g/mol
Exact Mass413.02
IUPAC NameN-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1c(Br)ccc(OC)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H18BrClFNO2/c1-3-8-22-10-14-15(19)6-7-17(23-2)18(14)24-11-12-4-5-13(21)9-16(12)20/h3-7,9,22H,1,8,10-11H2,2H3
InChIKeyIXAJJWHBVQYMGL-UHFFFAOYSA-N
XLogP5.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 55.10
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-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
CID 66536578
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17056749
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538490
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66536488
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 66536557
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544149
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294024
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536561
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine
CID 66536577
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(2-methoxyphenyl)methanamine
CID 66535915
3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66538549
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66535931

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine (CID 66536519) is N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine is C=CCNCc1c(Br)ccc(OC)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine?
The InChIKey is IXAJJWHBVQYMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClFNO2/c1-3-8-22-10-14-15(19)6-7-17(23-2)18(14)24-11-12-4-5-13(21)9-16(12)20/h3-7,9,22H,1,8,10-11H2,2H3.
What are the key properties of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine?
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine has a molecular weight of 414.70 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 66536519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).