N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride

C22H29BrClNO — CID 17331537

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
SMILESBrc1ccc(OCc2ccccc2)c(CNC2CCCCCCC2)c1.Cl
InChIInChI=1S/C22H28BrNO.ClH/c23-20-13-14-22(25-17-18-9-5-4-6-10-18)19(15-20)16-24-21-11-7-2-1-3-8-12-21;/h4-6,9-10,13-15,21,24H,1-3,7-8,11-12,16-17H2;1H
InChIKeyWQNGEZDKOZXXQP-UHFFFAOYSA-N
MW438.84 g/mol
LogP6.65
Rot. Bonds6

About N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride (PubChem CID 17331537) has the molecular formula C22H29BrClNO and a molecular weight of 438.84 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
PubChem CID17331537
Molecular FormulaC22H29BrClNO
Molecular Weight438.84 g/mol
Exact Mass437.11
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
SMILESBrc1ccc(OCc2ccccc2)c(CNC2CCCCCCC2)c1.Cl
InChIInChI=1S/C22H28BrNO.ClH/c23-20-13-14-22(25-17-18-9-5-4-6-10-18)19(15-20)16-24-21-11-7-2-1-3-8-12-21;/h4-6,9-10,13-15,21,24H,1-3,7-8,11-12,16-17H2;1H
InChIKeyWQNGEZDKOZXXQP-UHFFFAOYSA-N
XLogP6.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721508
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine;hydrochloride
CID 17296024
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
CID 17289738
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17158503
1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159394
5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
CID 73362930
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331546
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 17156891
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine
CID 4721719
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723049

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride (CID 17331537) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride is Brc1ccc(OCc2ccccc2)c(CNC2CCCCCCC2)c1.Cl.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The InChIKey is WQNGEZDKOZXXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO.ClH/c23-20-13-14-22(25-17-18-9-5-4-6-10-18)19(15-20)16-24-21-11-7-2-1-3-8-12-21;/h4-6,9-10,13-15,21,24H,1-3,7-8,11-12,16-17H2;1H.
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride has a molecular weight of 438.84 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride is sourced from PubChem (CID 17331537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).