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

C18H20Cl3NO2 — CID 17291681

IUPACN-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1.Cl
InChIInChI=1S/C18H19Cl2NO2.ClH/c1-3-8-21-11-13-4-7-17(18(9-13)22-2)23-12-14-5-6-15(19)10-16(14)20;/h3-7,9-10,21H,1,8,11-12H2,2H3;1H
InChIKeyVPUJEGANRVDJGT-UHFFFAOYSA-N
MW388.72 g/mol
LogP5.28
Rot. Bonds8

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

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 17291681) has the molecular formula C18H20Cl3NO2 and a molecular weight of 388.72 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
PubChem CID17291681
Molecular FormulaC18H20Cl3NO2
Molecular Weight388.72 g/mol
Exact Mass387.06
IUPAC NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1.Cl
InChIInChI=1S/C18H19Cl2NO2.ClH/c1-3-8-21-11-13-4-7-17(18(9-13)22-2)23-12-14-5-6-15(19)10-16(14)20;/h3-7,9-10,21H,1,8,11-12H2,2H3;1H
InChIKeyVPUJEGANRVDJGT-UHFFFAOYSA-N
XLogP5.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.72
LogP ≤ 55.28
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-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294024
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723938
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331190
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4716681
1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(furan-2-ylmethyl)methanamine;hydrochloride
CID 17331636
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294027
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294671
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209578
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529157
1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(furan-2-ylmethyl)methanamine
CID 4723130
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716372
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 4719560

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride (CID 17291681) is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1.Cl.
What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is VPUJEGANRVDJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2.ClH/c1-3-8-21-11-13-4-7-17(18(9-13)22-2)23-12-14-5-6-15(19)10-16(14)20;/h3-7,9-10,21H,1,8,11-12H2,2H3;1H.
What are the key properties of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 388.72 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 17291681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).