N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride

C17H18Cl3NO — CID 17291748

IUPACN-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H17Cl2NO.ClH/c1-2-9-20-11-14-10-16(19)7-8-17(14)21-12-13-3-5-15(18)6-4-13;/h2-8,10,20H,1,9,11-12H2;1H
InChIKeyQYBFLQXPYKVWBD-UHFFFAOYSA-N
MW358.70 g/mol
LogP5.27
Rot. Bonds7

About N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride

N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 17291748) has the molecular formula C17H18Cl3NO and a molecular weight of 358.70 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
PubChem CID17291748
Molecular FormulaC17H18Cl3NO
Molecular Weight358.70 g/mol
Exact Mass357.05
IUPAC NameN-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H17Cl2NO.ClH/c1-2-9-20-11-14-10-16(19)7-8-17(14)21-12-13-3-5-15(18)6-4-13;/h2-8,10,20H,1,9,11-12H2;1H
InChIKeyQYBFLQXPYKVWBD-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.70
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-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]prop-2-en-1-amine
CID 66534386
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17055704
N-[[5-chloro-2-[(4-ethylphenyl)methoxy]phenyl]methyl]ethanamine
CID 63500792
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290821
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride
CID 17331689
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291681
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720979
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17291134
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723071
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylbutan-2-amine
CID 17210867

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride (CID 17291748) is N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is QYBFLQXPYKVWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO.ClH/c1-2-9-20-11-14-10-16(19)7-8-17(14)21-12-13-3-5-15(18)6-4-13;/h2-8,10,20H,1,9,11-12H2;1H.
What are the key properties of N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride?
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 358.70 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 17291748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).