N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride

C21H29BrClNO2 — CID 17211266

IUPACN-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCCOc1cc(CNC(C)CCc2ccccc2)cc(Br)c1OCC.Cl
InChIInChI=1S/C21H28BrNO2.ClH/c1-4-24-20-14-18(13-19(22)21(20)25-5-2)15-23-16(3)11-12-17-9-7-6-8-10-17;/h6-10,13-14,16,23H,4-5,11-12,15H2,1-3H3;1H
InChIKeyGXSKIMPGQMBQTO-UHFFFAOYSA-N
MW442.83 g/mol
LogP5.78
Rot. Bonds10

About N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride

N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211266) has the molecular formula C21H29BrClNO2 and a molecular weight of 442.83 g/mol. Its IUPAC name is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211266
Molecular FormulaC21H29BrClNO2
Molecular Weight442.83 g/mol
Exact Mass441.11
IUPAC NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCCOc1cc(CNC(C)CCc2ccccc2)cc(Br)c1OCC.Cl
InChIInChI=1S/C21H28BrNO2.ClH/c1-4-24-20-14-18(13-19(22)21(20)25-5-2)15-23-16(3)11-12-17-9-7-6-8-10-17;/h6-10,13-14,16,23H,4-5,11-12,15H2,1-3H3;1H
InChIKeyGXSKIMPGQMBQTO-UHFFFAOYSA-N
XLogP5.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 124546867
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994660
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211278
(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994477
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
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-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211266) is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride is CCOc1cc(CNC(C)CCc2ccccc2)cc(Br)c1OCC.Cl.
What is the InChIKey of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is GXSKIMPGQMBQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2.ClH/c1-4-24-20-14-18(13-19(22)21(20)25-5-2)15-23-16(3)11-12-17-9-7-6-8-10-17;/h6-10,13-14,16,23H,4-5,11-12,15H2,1-3H3;1H.
What are the key properties of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 442.83 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).