N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride

C19H25ClINO2 — CID 2982533

IUPACN-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2)cc(I)c1OCC.Cl
InChIInChI=1S/C19H24INO2.ClH/c1-3-22-18-13-16(12-17(20)19(18)23-4-2)14-21-11-10-15-8-6-5-7-9-15;/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3;1H
InChIKeyCCMSDAVLQSJMQL-UHFFFAOYSA-N
MW461.77 g/mol
LogP4.84
Rot. Bonds9

About N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride

N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride (PubChem CID 2982533) has the molecular formula C19H25ClINO2 and a molecular weight of 461.77 g/mol. Its IUPAC name is N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride
PubChem CID2982533
Molecular FormulaC19H25ClINO2
Molecular Weight461.77 g/mol
Exact Mass461.06
IUPAC NameN-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2)cc(I)c1OCC.Cl
InChIInChI=1S/C19H24INO2.ClH/c1-3-22-18-13-16(12-17(20)19(18)23-4-2)14-21-11-10-15-8-6-5-7-9-15;/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3;1H
InChIKeyCCMSDAVLQSJMQL-UHFFFAOYSA-N
XLogP4.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.77
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071
N-[(3,4-diethoxy-5-iodophenyl)methyl]ethanamine
CID 2213024
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
N-benzyl-2-(2,3-diethoxyphenyl)ethanamine
CID 69362422
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292781
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17292155
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride (CID 2982533) is N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride is CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC.Cl.
What is the InChIKey of N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride?
The InChIKey is CCMSDAVLQSJMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24INO2.ClH/c1-3-22-18-13-16(12-17(20)19(18)23-4-2)14-21-11-10-15-8-6-5-7-9-15;/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3;1H.
What are the key properties of N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride?
N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride has a molecular weight of 461.77 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 2982533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).