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

C18H27BrClNO2 — CID 2959620

IUPACN-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride
SMILESCOc1cc(CNC2CCCC2)c(Br)cc1OC1CCCC1.Cl
InChIInChI=1S/C18H26BrNO2.ClH/c1-21-17-10-13(12-20-14-6-2-3-7-14)16(19)11-18(17)22-15-8-4-5-9-15;/h10-11,14-15,20H,2-9,12H2,1H3;1H
InChIKeyYOMVSOTTZUQAGR-UHFFFAOYSA-N
MW404.78 g/mol
LogP5.23
Rot. Bonds6

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

N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride (PubChem CID 2959620) has the molecular formula C18H27BrClNO2 and a molecular weight of 404.78 g/mol. Its IUPAC name is N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride
PubChem CID2959620
Molecular FormulaC18H27BrClNO2
Molecular Weight404.78 g/mol
Exact Mass403.09
IUPAC NameN-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride
SMILESCOc1cc(CNC2CCCC2)c(Br)cc1OC1CCCC1.Cl
InChIInChI=1S/C18H26BrNO2.ClH/c1-21-17-10-13(12-20-14-6-2-3-7-14)16(19)11-18(17)22-15-8-4-5-9-15;/h10-11,14-15,20H,2-9,12H2,1H3;1H
InChIKeyYOMVSOTTZUQAGR-UHFFFAOYSA-N
XLogP5.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.78
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride?
The IUPAC name of N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride (CID 2959620) is N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride.
What is the SMILES notation for N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride?
The canonical SMILES for N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride is COc1cc(CNC2CCCC2)c(Br)cc1OC1CCCC1.Cl.
What is the InChIKey of N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride?
The InChIKey is YOMVSOTTZUQAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO2.ClH/c1-21-17-10-13(12-20-14-6-2-3-7-14)16(19)11-18(17)22-15-8-4-5-9-15;/h10-11,14-15,20H,2-9,12H2,1H3;1H.
What are the key properties of N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride?
N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride has a molecular weight of 404.78 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopentanamine;hydrochloride is sourced from PubChem (CID 2959620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).