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

C18H20Cl2FNO2 — CID 17056749

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cccc(OC)c1OCc1ccc(F)cc1Cl.Cl
InChIInChI=1S/C18H19ClFNO2.ClH/c1-3-9-21-11-13-5-4-6-17(22-2)18(13)23-12-14-7-8-15(20)10-16(14)19;/h3-8,10,21H,1,9,11-12H2,2H3;1H
InChIKeyBBYLYIPFHUMXQE-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.76
Rot. Bonds8

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

N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 17056749) has the molecular formula C18H20Cl2FNO2 and a molecular weight of 372.27 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
PubChem CID17056749
Molecular FormulaC18H20Cl2FNO2
Molecular Weight372.27 g/mol
Exact Mass371.09
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cccc(OC)c1OCc1ccc(F)cc1Cl.Cl
InChIInChI=1S/C18H19ClFNO2.ClH/c1-3-9-21-11-13-5-4-6-17(22-2)18(13)23-12-14-7-8-15(20)10-16(14)19;/h3-8,10,21H,1,9,11-12H2,2H3;1H
InChIKeyBBYLYIPFHUMXQE-UHFFFAOYSA-N
XLogP4.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.76
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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291687
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291700
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66536519
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294024
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 6459446
(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 29187906
4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056771
2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17056706
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclooctanamine
CID 17056803
2-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 60904969
N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
CID 28563338
(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 29187859

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride (CID 17056749) is N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1cccc(OC)c1OCc1ccc(F)cc1Cl.Cl.
What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is BBYLYIPFHUMXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO2.ClH/c1-3-9-21-11-13-5-4-6-17(22-2)18(13)23-12-14-7-8-15(20)10-16(14)19;/h3-8,10,21H,1,9,11-12H2,2H3;1H.
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 372.27 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 17056749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).