N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

C20H25BrClNO3 — CID 17290255

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESCOc1cc(CNCC2CCCO2)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H24BrNO3.ClH/c1-23-19-11-16(12-22-13-17-8-5-9-24-17)10-18(21)20(19)25-14-15-6-3-2-4-7-15;/h2-4,6-7,10-11,17,22H,5,8-9,12-14H2,1H3;1H
InChIKeyGBXHFRCDZXAOKO-UHFFFAOYSA-N
MW442.78 g/mol
LogP4.73
Rot. Bonds8

About N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (PubChem CID 17290255) has the molecular formula C20H25BrClNO3 and a molecular weight of 442.78 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
PubChem CID17290255
Molecular FormulaC20H25BrClNO3
Molecular Weight442.78 g/mol
Exact Mass441.07
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESCOc1cc(CNCC2CCCO2)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H24BrNO3.ClH/c1-23-19-11-16(12-22-13-17-8-5-9-24-17)10-18(21)20(19)25-14-15-6-3-2-4-7-15;/h2-4,6-7,10-11,17,22H,5,8-9,12-14H2,1H3;1H
InChIKeyGBXHFRCDZXAOKO-UHFFFAOYSA-N
XLogP4.73
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.78
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17157403
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004214
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 154879334
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290294
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51995766
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43622329
N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51995475
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7458340

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (CID 17290255) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is COc1cc(CNCC2CCCO2)cc(Br)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The InChIKey is GBXHFRCDZXAOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3.ClH/c1-23-19-11-16(12-22-13-17-8-5-9-24-17)10-18(21)20(19)25-14-15-6-3-2-4-7-15;/h2-4,6-7,10-11,17,22H,5,8-9,12-14H2,1H3;1H.
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride has a molecular weight of 442.78 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 17290255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).