N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride

C27H34ClNO2 — CID 17156511

IUPACN-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESCCCC(NCc1ccc(OCc2ccc(C)cc2)c(OCC)c1)c1ccccc1.Cl
InChIInChI=1S/C27H33NO2.ClH/c1-4-9-25(24-10-7-6-8-11-24)28-19-23-16-17-26(27(18-23)29-5-2)30-20-22-14-12-21(3)13-15-22;/h6-8,10-18,25,28H,4-5,9,19-20H2,1-3H3;1H
InChIKeyLQCIGWFZLIIYKA-UHFFFAOYSA-N
MW440.03 g/mol
LogP7.03
Rot. Bonds11

About N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride

N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride (PubChem CID 17156511) has the molecular formula C27H34ClNO2 and a molecular weight of 440.03 g/mol. Its IUPAC name is N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride
PubChem CID17156511
Molecular FormulaC27H34ClNO2
Molecular Weight440.03 g/mol
Exact Mass439.23
IUPAC NameN-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESCCCC(NCc1ccc(OCc2ccc(C)cc2)c(OCC)c1)c1ccccc1.Cl
InChIInChI=1S/C27H33NO2.ClH/c1-4-9-25(24-10-7-6-8-11-24)28-19-23-16-17-26(27(18-23)29-5-2)30-20-22-14-12-21(3)13-15-22;/h6-8,10-18,25,28H,4-5,9,19-20H2,1-3H3;1H
InChIKeyLQCIGWFZLIIYKA-UHFFFAOYSA-N
XLogP7.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17155694
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156010
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine
CID 17156142
N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine
CID 17156456
N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17156002
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6471417
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17155917
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17291399
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylpropan-1-amine
CID 54848825
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17156166
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156065
2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054960

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride?
The IUPAC name of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride (CID 17156511) is N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride is CCCC(NCc1ccc(OCc2ccc(C)cc2)c(OCC)c1)c1ccccc1.Cl.
What is the InChIKey of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride?
The InChIKey is LQCIGWFZLIIYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2.ClH/c1-4-9-25(24-10-7-6-8-11-24)28-19-23-16-17-26(27(18-23)29-5-2)30-20-22-14-12-21(3)13-15-22;/h6-8,10-18,25,28H,4-5,9,19-20H2,1-3H3;1H.
What are the key properties of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride?
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride has a molecular weight of 440.03 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17156511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).