N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride

C23H33Cl3N2O3 — CID 17055552

IUPACN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
SMILESCOc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCc1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C23H31ClN2O3.2ClH/c1-18-4-6-19(7-5-18)17-29-23-21(24)14-20(15-22(23)27-2)16-25-8-3-9-26-10-12-28-13-11-26;;/h4-7,14-15,25H,3,8-13,16-17H2,1-2H3;2*1H
InChIKeyZBNASCURUQZDSQ-UHFFFAOYSA-N
MW491.89 g/mol
LogP4.89
Rot. Bonds10

About N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride

N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride (PubChem CID 17055552) has the molecular formula C23H33Cl3N2O3 and a molecular weight of 491.89 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
PubChem CID17055552
Molecular FormulaC23H33Cl3N2O3
Molecular Weight491.89 g/mol
Exact Mass490.16
IUPAC NameN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
SMILESCOc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCc1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C23H31ClN2O3.2ClH/c1-18-4-6-19(7-5-18)17-29-23-21(24)14-20(15-22(23)27-2)16-25-8-3-9-26-10-12-28-13-11-26;;/h4-7,14-15,25H,3,8-13,16-17H2,1-2H3;2*1H
InChIKeyZBNASCURUQZDSQ-UHFFFAOYSA-N
XLogP4.89
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.89
LogP ≤ 54.89
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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4719269
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17055583
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17055302
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055581
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241589
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17055649
N-[(3-chloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241559
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17295333
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17289346
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine
CID 66537718
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4722023
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723997

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride (CID 17055552) is N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride is COc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCc1ccc(C)cc1.Cl.Cl.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride?
The InChIKey is ZBNASCURUQZDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3.2ClH/c1-18-4-6-19(7-5-18)17-29-23-21(24)14-20(15-22(23)27-2)16-25-8-3-9-26-10-12-28-13-11-26;;/h4-7,14-15,25H,3,8-13,16-17H2,1-2H3;2*1H.
What are the key properties of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride?
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride has a molecular weight of 491.89 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride is sourced from PubChem (CID 17055552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).