1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride

C18H22BrCl2NO3 — CID 17290404

IUPAC1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
SMILESCOc1cc(CNCC(C)O)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C18H21BrClNO3.ClH/c1-12(22)9-21-10-13-7-15(19)18(17(8-13)23-2)24-11-14-5-3-4-6-16(14)20;/h3-8,12,21-22H,9-11H2,1-2H3;1H
InChIKeyPYUFRCVHJALKCU-UHFFFAOYSA-N
MW451.19 g/mol
LogP4.58
Rot. Bonds8

About 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride

1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride (PubChem CID 17290404) has the molecular formula C18H22BrCl2NO3 and a molecular weight of 451.19 g/mol. Its IUPAC name is 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
PubChem CID17290404
Molecular FormulaC18H22BrCl2NO3
Molecular Weight451.19 g/mol
Exact Mass449.02
IUPAC Name1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
SMILESCOc1cc(CNCC(C)O)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C18H21BrClNO3.ClH/c1-12(22)9-21-10-13-7-15(19)18(17(8-13)23-2)24-11-14-5-3-4-6-16(14)20;/h3-8,12,21-22H,9-11H2,1-2H3;1H
InChIKeyPYUFRCVHJALKCU-UHFFFAOYSA-N
XLogP4.58
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.19
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride with MolForge

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Related Compounds

(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996976
(2R)-1-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996982
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
(2S)-1-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996984
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292621
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718228
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721356
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4717010

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride (CID 17290404) is 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride is COc1cc(CNCC(C)O)cc(Br)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride?
The InChIKey is PYUFRCVHJALKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClNO3.ClH/c1-12(22)9-21-10-13-7-15(19)18(17(8-13)23-2)24-11-14-5-3-4-6-16(14)20;/h3-8,12,21-22H,9-11H2,1-2H3;1H.
What are the key properties of 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride?
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride has a molecular weight of 451.19 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 17290404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).