N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride

C18H23BrClNO2 — CID 2978812

IUPACN-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1cc(OC)c(OCc2ccccc2)cc1Br.Cl
InChIInChI=1S/C18H22BrNO2.ClH/c1-3-9-20-12-15-10-17(21-2)18(11-16(15)19)22-13-14-7-5-4-6-8-14;/h4-8,10-11,20H,3,9,12-13H2,1-2H3;1H
InChIKeyVYCMMGVYXOSUKK-UHFFFAOYSA-N
MW400.74 g/mol
LogP4.96
Rot. Bonds8

About N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride

N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 2978812) has the molecular formula C18H23BrClNO2 and a molecular weight of 400.74 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID2978812
Molecular FormulaC18H23BrClNO2
Molecular Weight400.74 g/mol
Exact Mass399.06
IUPAC NameN-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1cc(OC)c(OCc2ccccc2)cc1Br.Cl
InChIInChI=1S/C18H22BrNO2.ClH/c1-3-9-20-12-15-10-17(21-2)18(11-16(15)19)22-13-14-7-5-4-6-8-14;/h4-8,10-11,20H,3,9,12-13H2,1-2H3;1H
InChIKeyVYCMMGVYXOSUKK-UHFFFAOYSA-N
XLogP4.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride (CID 2978812) is N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride is CCCNCc1cc(OC)c(OCc2ccccc2)cc1Br.Cl.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is VYCMMGVYXOSUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2.ClH/c1-3-9-20-12-15-10-17(21-2)18(11-16(15)19)22-13-14-7-5-4-6-8-14;/h4-8,10-11,20H,3,9,12-13H2,1-2H3;1H.
What are the key properties of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride?
N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 400.74 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 2978812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).