N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine

C18H28BrNO — CID 29222775

IUPACN-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
SMILESCCCOc1ccc(CNC2CCCCCCC2)cc1Br
InChIInChI=1S/C18H28BrNO/c1-2-12-21-18-11-10-15(13-17(18)19)14-20-16-8-6-4-3-5-7-9-16/h10-11,13,16,20H,2-9,12,14H2,1H3
InChIKeyZDFQVAORRRHGMA-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.44
Rot. Bonds6

About N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine

N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine (PubChem CID 29222775) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
PubChem CID29222775
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
SMILESCCCOc1ccc(CNC2CCCCCCC2)cc1Br
InChIInChI=1S/C18H28BrNO/c1-2-12-21-18-11-10-15(13-17(18)19)14-20-16-8-6-4-3-5-7-9-16/h10-11,13,16,20H,2-9,12,14H2,1H3
InChIKeyZDFQVAORRRHGMA-UHFFFAOYSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 17056949
N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 83155824
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17158503
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
CID 17057052
N-[(3-propoxyphenyl)methyl]cycloheptanamine
CID 29222103
4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide
CID 63046064
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333
N-[(3-chloro-4-ethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158351
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]cyclohexanamine
CID 66535507
ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 63046576
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine?
The IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine (CID 29222775) is N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine.
What is the SMILES notation for N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine?
The canonical SMILES for N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine is CCCOc1ccc(CNC2CCCCCCC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine?
The InChIKey is ZDFQVAORRRHGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-2-12-21-18-11-10-15(13-17(18)19)14-20-16-8-6-4-3-5-7-9-16/h10-11,13,16,20H,2-9,12,14H2,1H3.
What are the key properties of N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine?
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine has a molecular weight of 354.33 g/mol, XLogP of 5.44, 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-propoxyphenyl)methyl]cyclooctanamine is sourced from PubChem (CID 29222775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).