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

C20H27Cl2NO2 — CID 17156057

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESCCCC(NCc1cc(Cl)c(OCC)c(OC)c1)c1ccccc1.Cl
InChIInChI=1S/C20H26ClNO2.ClH/c1-4-9-18(16-10-7-6-8-11-16)22-14-15-12-17(21)20(24-5-2)19(13-15)23-3;/h6-8,10-13,18,22H,4-5,9,14H2,1-3H3;1H
InChIKeyXZQLDOQFYBMHIJ-UHFFFAOYSA-N
MW384.35 g/mol
LogP5.80
Rot. Bonds9

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

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride (PubChem CID 17156057) has the molecular formula C20H27Cl2NO2 and a molecular weight of 384.35 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
PubChem CID17156057
Molecular FormulaC20H27Cl2NO2
Molecular Weight384.35 g/mol
Exact Mass383.14
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESCCCC(NCc1cc(Cl)c(OCC)c(OC)c1)c1ccccc1.Cl
InChIInChI=1S/C20H26ClNO2.ClH/c1-4-9-18(16-10-7-6-8-11-16)22-14-15-12-17(21)20(24-5-2)19(13-15)23-3;/h6-8,10-13,18,22H,4-5,9,14H2,1-3H3;1H
InChIKeyXZQLDOQFYBMHIJ-UHFFFAOYSA-N
XLogP5.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.35
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 41494476
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17155917
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 2979607
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156065
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211263
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156741
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156385
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17156166
N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 55891488
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17155694
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 4727895
(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29226441

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride (CID 17156057) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride is CCCC(NCc1cc(Cl)c(OCC)c(OC)c1)c1ccccc1.Cl.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The InChIKey is XZQLDOQFYBMHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2.ClH/c1-4-9-18(16-10-7-6-8-11-16)22-14-15-12-17(21)20(24-5-2)19(13-15)23-3;/h6-8,10-13,18,22H,4-5,9,14H2,1-3H3;1H.
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride has a molecular weight of 384.35 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17156057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).