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

C18H20Cl2FNO2 — CID 17294024

IUPACN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1.Cl
InChIInChI=1S/C18H19ClFNO2.ClH/c1-3-8-21-11-13-4-7-17(18(9-13)22-2)23-12-14-5-6-15(20)10-16(14)19;/h3-7,9-10,21H,1,8,11-12H2,2H3;1H
InChIKeyWNJFTGVVRGCHFB-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.76
Rot. Bonds8

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

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 17294024) has the molecular formula C18H20Cl2FNO2 and a molecular weight of 372.27 g/mol. Its IUPAC name is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
PubChem CID17294024
Molecular FormulaC18H20Cl2FNO2
Molecular Weight372.27 g/mol
Exact Mass371.09
IUPAC NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1.Cl
InChIInChI=1S/C18H19ClFNO2.ClH/c1-3-8-21-11-13-4-7-17(18(9-13)22-2)23-12-14-5-6-15(20)10-16(14)19;/h3-7,9-10,21H,1,8,11-12H2,2H3;1H
InChIKeyWNJFTGVVRGCHFB-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-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291681
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4719461
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17293721
2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17294318
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
CID 4719476
(2R)-1-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 51435290
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17056749
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4719716
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294375
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529341
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66536519
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294027

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride (CID 17294024) is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1.Cl.
What is the InChIKey of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is WNJFTGVVRGCHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO2.ClH/c1-3-8-21-11-13-4-7-17(18(9-13)22-2)23-12-14-5-6-15(20)10-16(14)19;/h3-7,9-10,21H,1,8,11-12H2,2H3;1H.
What are the key properties of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
N-[[4-[(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-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 17294024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).