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

C19H22Br2ClNO2 — CID 17157403

IUPACN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESBrc1cc(CNCC2CCCO2)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C19H21Br2NO2.ClH/c20-17-9-15(11-22-12-16-7-4-8-23-16)10-18(21)19(17)24-13-14-5-2-1-3-6-14;/h1-3,5-6,9-10,16,22H,4,7-8,11-13H2;1H
InChIKeyYVXXKFVYWZRLFV-UHFFFAOYSA-N
MW491.65 g/mol
LogP5.48
Rot. Bonds7

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

N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (PubChem CID 17157403) has the molecular formula C19H22Br2ClNO2 and a molecular weight of 491.65 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
PubChem CID17157403
Molecular FormulaC19H22Br2ClNO2
Molecular Weight491.65 g/mol
Exact Mass488.97
IUPAC NameN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESBrc1cc(CNCC2CCCO2)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C19H21Br2NO2.ClH/c20-17-9-15(11-22-12-16-7-4-8-23-16)10-18(21)19(17)24-13-14-5-2-1-3-6-14;/h1-3,5-6,9-10,16,22H,4,7-8,11-13H2;1H
InChIKeyYVXXKFVYWZRLFV-UHFFFAOYSA-N
XLogP5.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290255
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004214
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 154879334
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27108899
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 27108901
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
2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol
CID 60657621
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055447
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17157112

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The IUPAC name of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (CID 17157403) is N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The canonical SMILES for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is Brc1cc(CNCC2CCCO2)cc(Br)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The InChIKey is YVXXKFVYWZRLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2NO2.ClH/c20-17-9-15(11-22-12-16-7-4-8-23-16)10-18(21)19(17)24-13-14-5-2-1-3-6-14;/h1-3,5-6,9-10,16,22H,4,7-8,11-13H2;1H.
What are the key properties of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride has a molecular weight of 491.65 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 17157403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).