N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride

C21H27BrClNO2 — CID 2962427

IUPACN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccccc2)cc(Br)c1OC1CCCC1.Cl
InChIInChI=1S/C21H26BrNO2.ClH/c1-24-20-14-17(15-23-12-11-16-7-3-2-4-8-16)13-19(22)21(20)25-18-9-5-6-10-18;/h2-4,7-8,13-14,18,23H,5-6,9-12,15H2,1H3;1H
InChIKeyWBNNZQSMEOZUFQ-UHFFFAOYSA-N
MW440.81 g/mol
LogP5.53
Rot. Bonds8

About N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride

N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride (PubChem CID 2962427) has the molecular formula C21H27BrClNO2 and a molecular weight of 440.81 g/mol. Its IUPAC name is N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
PubChem CID2962427
Molecular FormulaC21H27BrClNO2
Molecular Weight440.81 g/mol
Exact Mass439.09
IUPAC NameN-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccccc2)cc(Br)c1OC1CCCC1.Cl
InChIInChI=1S/C21H26BrNO2.ClH/c1-24-20-14-17(15-23-12-11-16-7-3-2-4-8-16)13-19(22)21(20)25-18-9-5-6-10-18;/h2-4,7-8,13-14,18,23H,5-6,9-12,15H2,1H3;1H
InChIKeyWBNNZQSMEOZUFQ-UHFFFAOYSA-N
XLogP5.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.81
LogP ≤ 55.53
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-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride (CID 2962427) is N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride is COc1cc(CNCCc2ccccc2)cc(Br)c1OC1CCCC1.Cl.
What is the InChIKey of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride?
The InChIKey is WBNNZQSMEOZUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2.ClH/c1-24-20-14-17(15-23-12-11-16-7-3-2-4-8-16)13-19(22)21(20)25-18-9-5-6-10-18;/h2-4,7-8,13-14,18,23H,5-6,9-12,15H2,1H3;1H.
What are the key properties of N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride?
N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride has a molecular weight of 440.81 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 2962427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).