N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride

C22H29BrClNO — CID 17158503

IUPACN-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
SMILESBrc1cc(CNC2CCCCCCC2)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C22H28BrNO.ClH/c23-21-15-19(16-24-20-11-7-2-1-3-8-12-20)13-14-22(21)25-17-18-9-5-4-6-10-18;/h4-6,9-10,13-15,20,24H,1-3,7-8,11-12,16-17H2;1H
InChIKeyHIKJJAQCBJNQQP-UHFFFAOYSA-N
MW438.84 g/mol
LogP6.65
Rot. Bonds6

About N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride

N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride (PubChem CID 17158503) has the molecular formula C22H29BrClNO and a molecular weight of 438.84 g/mol. Its IUPAC name is N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
PubChem CID17158503
Molecular FormulaC22H29BrClNO
Molecular Weight438.84 g/mol
Exact Mass437.11
IUPAC NameN-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
SMILESBrc1cc(CNC2CCCCCCC2)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C22H28BrNO.ClH/c23-21-15-19(16-24-20-11-7-2-1-3-8-12-20)13-14-22(21)25-17-18-9-5-4-6-10-18;/h4-6,9-10,13-15,20,24H,1-3,7-8,11-12,16-17H2;1H
InChIKeyHIKJJAQCBJNQQP-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-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
CID 17057052
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 17056949
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17057050
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331537
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
CID 29222775
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046
N-[(4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 4723001
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
CID 17289738
N-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 63319851

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride (CID 17158503) is N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride is Brc1cc(CNC2CCCCCCC2)ccc1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The InChIKey is HIKJJAQCBJNQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO.ClH/c23-21-15-19(16-24-20-11-7-2-1-3-8-12-20)13-14-22(21)25-17-18-9-5-4-6-10-18;/h4-6,9-10,13-15,20,24H,1-3,7-8,11-12,16-17H2;1H.
What are the key properties of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
N-[(3-bromo-4-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-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride is sourced from PubChem (CID 17158503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).