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

C18H22BrNO2 — CID 2234540

IUPACN-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OCc2ccccc2)cc1Br
InChIInChI=1S/C18H22BrNO2/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
InChIKeyWKBOJNOIWJKTEM-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.54
Rot. Bonds8

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

N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine (PubChem CID 2234540) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
PubChem CID2234540
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC NameN-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OCc2ccccc2)cc1Br
InChIInChI=1S/C18H22BrNO2/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
InChIKeyWKBOJNOIWJKTEM-UHFFFAOYSA-N
XLogP4.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine (CID 2234540) is N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine is CCCNCc1cc(OC)c(OCc2ccccc2)cc1Br.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
The InChIKey is WKBOJNOIWJKTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2/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.
What are the key properties of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine?
N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine has a molecular weight of 364.28 g/mol, XLogP of 4.54, 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 is sourced from PubChem (CID 2234540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).