2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride

C24H24Cl3NO — CID 171382118

IUPAC2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride
SMILESCCNCCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1Cl.Cl
InChIInChI=1S/C24H23Cl2NO.ClH/c1-2-27-15-16-28-22-14-13-20(17-21(22)25)23(18-9-5-3-6-10-18)24(26)19-11-7-4-8-12-19;/h3-14,17,27H,2,15-16H2,1H3;1H/b24-23-;
InChIKeyUAAPSYLPFHSZHT-DCXSSQDFSA-N
MW448.82 g/mol
LogP6.91
Rot. Bonds8

About 2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride

2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride (PubChem CID 171382118) has the molecular formula C24H24Cl3NO and a molecular weight of 448.82 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride
PubChem CID171382118
Molecular FormulaC24H24Cl3NO
Molecular Weight448.82 g/mol
Exact Mass447.09
IUPAC Name2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride
SMILESCCNCCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1Cl.Cl
InChIInChI=1S/C24H23Cl2NO.ClH/c1-2-27-15-16-28-22-14-13-20(17-21(22)25)23(18-9-5-3-6-10-18)24(26)19-11-7-4-8-12-19;/h3-14,17,27H,2,15-16H2,1H3;1H/b24-23-;
InChIKeyUAAPSYLPFHSZHT-DCXSSQDFSA-N
XLogP6.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
2-(4-chloronaphthalen-1-yl)oxy-N-ethylethanamine;hydrochloride
CID 6458435
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546
3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240
N-[2-(2-chloro-4-phenylphenoxy)ethyl]butan-1-amine
CID 63506720
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
N-ethyl-2-(2-phenylphenoxy)ethanamine;hydrochloride
CID 6460057
N-ethyl-2-(2-propoxyphenoxy)ethanamine
CID 6459111
4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid
CID 58833566
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
5-(2-chloro-4-fluorophenoxy)-N-ethylpentan-1-amine
CID 62451735

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride?
The IUPAC name of 2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride (CID 171382118) is 2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride?
The canonical SMILES for 2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride is CCNCCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1Cl.Cl.
What is the InChIKey of 2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride?
The InChIKey is UAAPSYLPFHSZHT-DCXSSQDFSA-N. The full InChI is InChI=1S/C24H23Cl2NO.ClH/c1-2-27-15-16-28-22-14-13-20(17-21(22)25)23(18-9-5-3-6-10-18)24(26)19-11-7-4-8-12-19;/h3-14,17,27H,2,15-16H2,1H3;1H/b24-23-;.
What are the key properties of 2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride?
2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride has a molecular weight of 448.82 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N-ethylethanamine;hydrochloride is sourced from PubChem (CID 171382118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).