N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride

C20H27Cl2NO2 — CID 17289469

IUPACN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Cl)c(OCc2ccccc2)c(OCC)c1.Cl
InChIInChI=1S/C20H26ClNO2.ClH/c1-3-5-11-22-14-17-12-18(21)20(19(13-17)23-4-2)24-15-16-9-7-6-8-10-16;/h6-10,12-13,22H,3-5,11,14-15H2,1-2H3;1H
InChIKeyRIUUUTYEMCPXJY-UHFFFAOYSA-N
MW384.35 g/mol
LogP5.63
Rot. Bonds10

About N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride

N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride (PubChem CID 17289469) has the molecular formula C20H27Cl2NO2 and a molecular weight of 384.35 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
PubChem CID17289469
Molecular FormulaC20H27Cl2NO2
Molecular Weight384.35 g/mol
Exact Mass383.14
IUPAC NameN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Cl)c(OCc2ccccc2)c(OCC)c1.Cl
InChIInChI=1S/C20H26ClNO2.ClH/c1-3-5-11-22-14-17-12-18(21)20(19(13-17)23-4-2)24-15-16-9-7-6-8-10-16;/h6-10,12-13,22H,3-5,11,14-15H2,1-2H3;1H
InChIKeyRIUUUTYEMCPXJY-UHFFFAOYSA-N
XLogP5.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.35
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471
2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214142
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210496
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17055466
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293006
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride (CID 17289469) is N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride is CCCCNCc1cc(Cl)c(OCc2ccccc2)c(OCC)c1.Cl.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride?
The InChIKey is RIUUUTYEMCPXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2.ClH/c1-3-5-11-22-14-17-12-18(21)20(19(13-17)23-4-2)24-15-16-9-7-6-8-10-16;/h6-10,12-13,22H,3-5,11,14-15H2,1-2H3;1H.
What are the key properties of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride?
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride has a molecular weight of 384.35 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 17289469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).