N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride

C21H29Cl2NO4 — CID 17292155

IUPACN-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Cl)c1OCC.Cl
InChIInChI=1S/C21H28ClNO4.ClH/c1-5-26-20-13-16(11-17(22)21(20)27-6-2)14-23-10-9-15-7-8-18(24-3)19(12-15)25-4;/h7-8,11-13,23H,5-6,9-10,14H2,1-4H3;1H
InChIKeyHZPQAMFAUNYXKF-UHFFFAOYSA-N
MW430.37 g/mol
LogP4.91
Rot. Bonds11

About N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride

N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride (PubChem CID 17292155) has the molecular formula C21H29Cl2NO4 and a molecular weight of 430.37 g/mol. Its IUPAC name is N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
PubChem CID17292155
Molecular FormulaC21H29Cl2NO4
Molecular Weight430.37 g/mol
Exact Mass429.15
IUPAC NameN-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Cl)c1OCC.Cl
InChIInChI=1S/C21H28ClNO4.ClH/c1-5-26-20-13-16(11-17(22)21(20)27-6-2)14-23-10-9-15-7-8-18(24-3)19(12-15)25-4;/h7-8,11-13,23H,5-6,9-10,14H2,1-4H3;1H
InChIKeyHZPQAMFAUNYXKF-UHFFFAOYSA-N
XLogP4.91
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208572
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718935
2-[2-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]acetamide
CID 4716345
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716320
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 17208570
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290516
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207465

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride (CID 17292155) is N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride is CCOc1cc(CNCCc2ccc(OC)c(OC)c2)cc(Cl)c1OCC.Cl.
What is the InChIKey of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The InChIKey is HZPQAMFAUNYXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4.ClH/c1-5-26-20-13-16(11-17(22)21(20)27-6-2)14-23-10-9-15-7-8-18(24-3)19(12-15)25-4;/h7-8,11-13,23H,5-6,9-10,14H2,1-4H3;1H.
What are the key properties of N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride has a molecular weight of 430.37 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17292155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).