N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride

C18H29BrClNO2 — CID 2981492

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
SMILESCCOc1c(Br)cc(CNC2CCCCCCC2)cc1OC.Cl
InChIInChI=1S/C18H28BrNO2.ClH/c1-3-22-18-16(19)11-14(12-17(18)21-2)13-20-15-9-7-5-4-6-8-10-15;/h11-12,15,20H,3-10,13H2,1-2H3;1H
InChIKeyAHWPTLPHEKQMGD-UHFFFAOYSA-N
MW406.79 g/mol
LogP5.48
Rot. Bonds6

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride (PubChem CID 2981492) has the molecular formula C18H29BrClNO2 and a molecular weight of 406.79 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
PubChem CID2981492
Molecular FormulaC18H29BrClNO2
Molecular Weight406.79 g/mol
Exact Mass405.11
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
SMILESCCOc1c(Br)cc(CNC2CCCCCCC2)cc1OC.Cl
InChIInChI=1S/C18H28BrNO2.ClH/c1-3-22-18-16(19)11-14(12-17(18)21-2)13-20-15-9-7-5-4-6-8-10-15;/h11-12,15,20H,3-10,13H2,1-2H3;1H
InChIKeyAHWPTLPHEKQMGD-UHFFFAOYSA-N
XLogP5.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.79
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-Bromo-4-decyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10311227
N-(4-ethoxy-3-methoxybenzyl)cyclooctanamine hydrochloride
CID 2993164
N-(3-bromo-4-butoxy-5-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]amine
CID 23723100
N-[2-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]cyclopentanamine hydrochloride
CID 2959620
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-methyl-1-propanamine hydrochloride
CID 2962375
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-phenylethanamine hydrochloride
CID 2962427
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-1-butanamine hydrochloride
CID 2984782
[3-(3-Bromo-4-hexyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 9824415
3-(3-Bromo-5-methoxy-4-(octyloxy)benzylamino)propylphosphonic acid
CID 10127776
[3-(3-Bromo-5-methoxy-4-nonyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174181
[3-(3-Bromo-5-methoxy-4-undecyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174548
[3-(3-Bromo-4-heptyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10288370

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride (CID 2981492) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride is CCOc1c(Br)cc(CNC2CCCCCCC2)cc1OC.Cl.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The InChIKey is AHWPTLPHEKQMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO2.ClH/c1-3-22-18-16(19)11-14(12-17(18)21-2)13-20-15-9-7-5-4-6-8-10-15;/h11-12,15,20H,3-10,13H2,1-2H3;1H.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride has a molecular weight of 406.79 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride is sourced from PubChem (CID 2981492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).