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

C21H29BrClNO2 — CID 17055344

IUPACN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
SMILESCCOc1cc(CNC(C)CC)cc(Br)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C21H28BrNO2.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
InChIKeyNOTQUPAEIDWPNZ-UHFFFAOYSA-N
MW442.83 g/mol
LogP6.05
Rot. Bonds9

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

N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride (PubChem CID 17055344) has the molecular formula C21H29BrClNO2 and a molecular weight of 442.83 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
PubChem CID17055344
Molecular FormulaC21H29BrClNO2
Molecular Weight442.83 g/mol
Exact Mass441.11
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
SMILESCCOc1cc(CNC(C)CC)cc(Br)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C21H28BrNO2.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
InChIKeyNOTQUPAEIDWPNZ-UHFFFAOYSA-N
XLogP6.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055470
(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 29187023
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 17210645
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17055348
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055367
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 17057697
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
(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]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17055364

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride (CID 17055344) is N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride is CCOc1cc(CNC(C)CC)cc(Br)c1OCc1ccc(C)cc1.Cl.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The InChIKey is NOTQUPAEIDWPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2.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-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride has a molecular weight of 442.83 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 17055344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).