N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride

C39H42ClNO5 — CID 45047916

IUPACN-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCCc2cc(OC)c(OCc3ccccc3)c(OCc3ccccc3)c2)cc1OCc1ccccc1.Cl
InChIInChI=1S/C39H41NO5.ClH/c1-41-35-19-18-30(24-36(35)43-27-31-12-6-3-7-13-31)20-22-40-23-21-34-25-37(42-2)39(45-29-33-16-10-5-11-17-33)38(26-34)44-28-32-14-8-4-9-15-32;/h3-19,24-26,40H,20-23,27-29H2,1-2H3;1H
InChIKeyCOOIDRRYEJDYFX-UHFFFAOYSA-N
MW640.22 g/mol
LogP8.24
Rot. Bonds17

About N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride

N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride (PubChem CID 45047916) has the molecular formula C39H42ClNO5 and a molecular weight of 640.22 g/mol. Its IUPAC name is N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
PubChem CID45047916
Molecular FormulaC39H42ClNO5
Molecular Weight640.22 g/mol
Exact Mass639.28
IUPAC NameN-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCCc2cc(OC)c(OCc3ccccc3)c(OCc3ccccc3)c2)cc1OCc1ccccc1.Cl
InChIInChI=1S/C39H41NO5.ClH/c1-41-35-19-18-30(24-36(35)43-27-31-12-6-3-7-13-31)20-22-40-23-21-34-25-37(42-2)39(45-29-33-16-10-5-11-17-33)38(26-34)44-28-32-14-8-4-9-15-32;/h3-19,24-26,40H,20-23,27-29H2,1-2H3;1H
InChIKeyCOOIDRRYEJDYFX-UHFFFAOYSA-N
XLogP8.24
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.22
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-3-phenylmethoxyphenyl)-N,N-dimethylethanamine
CID 18986890
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
N-methyl-3-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-amine
CID 170120843
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71659035
2-(3-methoxy-4-phenylmethoxyphenyl)ethylazanium chloride
CID 2752224
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride
CID 19838296
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292781
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17292601
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 10506672

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride (CID 45047916) is N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride is COc1ccc(CCNCCc2cc(OC)c(OCc3ccccc3)c(OCc3ccccc3)c2)cc1OCc1ccccc1.Cl.
What is the InChIKey of N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride?
The InChIKey is COOIDRRYEJDYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41NO5.ClH/c1-41-35-19-18-30(24-36(35)43-27-31-12-6-3-7-13-31)20-22-40-23-21-34-25-37(42-2)39(45-29-33-16-10-5-11-17-33)38(26-34)44-28-32-14-8-4-9-15-32;/h3-19,24-26,40H,20-23,27-29H2,1-2H3;1H.
What are the key properties of N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride?
N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride has a molecular weight of 640.22 g/mol, XLogP of 8.24, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 45047916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).