N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride

C20H27BrClNO2 — CID 17295891

IUPACN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
SMILESCCOc1cc(CNC(C)(C)C)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H26BrNO2.ClH/c1-5-23-18-12-16(13-22-20(2,3)4)11-17(21)19(18)24-14-15-9-7-6-8-10-15;/h6-12,22H,5,13-14H2,1-4H3;1H
InChIKeyJNOOVQWFOVLNFK-UHFFFAOYSA-N
MW428.80 g/mol
LogP5.74
Rot. Bonds7

About N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride

N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride (PubChem CID 17295891) has the molecular formula C20H27BrClNO2 and a molecular weight of 428.80 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
PubChem CID17295891
Molecular FormulaC20H27BrClNO2
Molecular Weight428.80 g/mol
Exact Mass427.09
IUPAC NameN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
SMILESCCOc1cc(CNC(C)(C)C)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H26BrNO2.ClH/c1-5-23-18-12-16(13-22-20(2,3)4)11-17(21)19(18)24-14-15-9-7-6-8-10-15;/h6-12,22H,5,13-14H2,1-4H3;1H
InChIKeyJNOOVQWFOVLNFK-UHFFFAOYSA-N
XLogP5.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.80
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292852
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylbutan-2-amine
CID 17210829
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[[3-bromo-4-(cyclopropylmethoxy)-5-ethoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062834
(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 29187023
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289549
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718456
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722948
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride (CID 17295891) is N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride is CCOc1cc(CNC(C)(C)C)cc(Br)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride?
The InChIKey is JNOOVQWFOVLNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2.ClH/c1-5-23-18-12-16(13-22-20(2,3)4)11-17(21)19(18)24-14-15-9-7-6-8-10-15;/h6-12,22H,5,13-14H2,1-4H3;1H.
What are the key properties of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride?
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride has a molecular weight of 428.80 g/mol, XLogP of 5.74, 7 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-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 17295891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).