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

C21H29Cl2NO2 — CID 17210496

IUPACN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCCOc1cc(CNCCC(C)C)cc(Cl)c1OCc1ccccc1.Cl
InChIInChI=1S/C21H28ClNO2.ClH/c1-4-24-20-13-18(14-23-11-10-16(2)3)12-19(22)21(20)25-15-17-8-6-5-7-9-17;/h5-9,12-13,16,23H,4,10-11,14-15H2,1-3H3;1H
InChIKeyYXIKTWNEMOKLQL-UHFFFAOYSA-N
MW398.37 g/mol
LogP5.88
Rot. Bonds10

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

N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 17210496) has the molecular formula C21H29Cl2NO2 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID17210496
Molecular FormulaC21H29Cl2NO2
Molecular Weight398.37 g/mol
Exact Mass397.16
IUPAC NameN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCCOc1cc(CNCCC(C)C)cc(Cl)c1OCc1ccccc1.Cl
InChIInChI=1S/C21H28ClNO2.ClH/c1-4-24-20-13-18(14-23-11-10-16(2)3)12-19(22)21(20)25-15-17-8-6-5-7-9-17;/h5-9,12-13,16,23H,4,10-11,14-15H2,1-3H3;1H
InChIKeyYXIKTWNEMOKLQL-UHFFFAOYSA-N
XLogP5.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 55.88
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-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210500
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214142
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291328
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4722188
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride (CID 17210496) is N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride is CCOc1cc(CNCCC(C)C)cc(Cl)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is YXIKTWNEMOKLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO2.ClH/c1-4-24-20-13-18(14-23-11-10-16(2)3)12-19(22)21(20)25-15-17-8-6-5-7-9-17;/h5-9,12-13,16,23H,4,10-11,14-15H2,1-3H3;1H.
What are the key properties of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 398.37 g/mol, XLogP of 5.88, 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]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17210496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).