N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride

C21H29BrClNO3 — CID 17209150

IUPACN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
SMILESCOc1cc(Br)cc(CNCCCOC(C)C)c1OCc1ccccc1.Cl
InChIInChI=1S/C21H28BrNO3.ClH/c1-16(2)25-11-7-10-23-14-18-12-19(22)13-20(24-3)21(18)26-15-17-8-5-4-6-9-17;/h4-6,8-9,12-13,16,23H,7,10-11,14-15H2,1-3H3;1H
InChIKeyHWXXCXPMCKEQIO-UHFFFAOYSA-N
MW458.82 g/mol
LogP5.36
Rot. Bonds11

About N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride

N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride (PubChem CID 17209150) has the molecular formula C21H29BrClNO3 and a molecular weight of 458.82 g/mol. Its IUPAC name is N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
PubChem CID17209150
Molecular FormulaC21H29BrClNO3
Molecular Weight458.82 g/mol
Exact Mass457.10
IUPAC NameN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
SMILESCOc1cc(Br)cc(CNCCCOC(C)C)c1OCc1ccccc1.Cl
InChIInChI=1S/C21H28BrNO3.ClH/c1-16(2)25-11-7-10-23-14-18-12-19(22)13-20(24-3)21(18)26-15-17-8-5-4-6-9-17;/h4-6,8-9,12-13,16,23H,7,10-11,14-15H2,1-3H3;1H
InChIKeyHWXXCXPMCKEQIO-UHFFFAOYSA-N
XLogP5.36
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214854
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208752
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209158
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17157325
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208829
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17157533
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
5-bromo-1-(chloromethyl)-3-methoxy-2-phenylmethoxybenzene
CID 146277743
N'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210688
3-methoxy-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 17209231
N-[(3-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208880

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
The IUPAC name of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride (CID 17209150) is N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride is COc1cc(Br)cc(CNCCCOC(C)C)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
The InChIKey is HWXXCXPMCKEQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO3.ClH/c1-16(2)25-11-7-10-23-14-18-12-19(22)13-20(24-3)21(18)26-15-17-8-5-4-6-9-17;/h4-6,8-9,12-13,16,23H,7,10-11,14-15H2,1-3H3;1H.
What are the key properties of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride has a molecular weight of 458.82 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17209150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).