N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride

C21H29Cl2NO2 — CID 17055470

IUPACN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
SMILESCCOc1cc(CNC(C)CC)cc(Cl)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C21H28ClNO2.ClH/c1-5-16(4)23-13-18-11-19(22)21(20(12-18)24-6-2)25-14-17-9-7-15(3)8-10-17;/h7-12,16,23H,5-6,13-14H2,1-4H3;1H
InChIKeySZRJXSFBTKCQLQ-UHFFFAOYSA-N
MW398.37 g/mol
LogP5.94
Rot. Bonds9

About N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride

N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride (PubChem CID 17055470) has the molecular formula C21H29Cl2NO2 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
PubChem CID17055470
Molecular FormulaC21H29Cl2NO2
Molecular Weight398.37 g/mol
Exact Mass397.16
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
SMILESCCOc1cc(CNC(C)CC)cc(Cl)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C21H28ClNO2.ClH/c1-5-16(4)23-13-18-11-19(22)21(20(12-18)24-6-2)25-14-17-9-7-15(3)8-10-17;/h7-12,16,23H,5-6,13-14H2,1-4H3;1H
InChIKeySZRJXSFBTKCQLQ-UHFFFAOYSA-N
XLogP5.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29187187
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055344
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 17055417
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17055466
(2R)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51995336

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride (CID 17055470) is N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride is CCOc1cc(CNC(C)CC)cc(Cl)c1OCc1ccc(C)cc1.Cl.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The InChIKey is SZRJXSFBTKCQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO2.ClH/c1-5-16(4)23-13-18-11-19(22)21(20(12-18)24-6-2)25-14-17-9-7-15(3)8-10-17;/h7-12,16,23H,5-6,13-14H2,1-4H3;1H.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride has a molecular weight of 398.37 g/mol, XLogP of 5.94, 9 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-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 17055470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).