N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine

C17H26ClNO2 — CID 63626731

IUPACN-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine
SMILESCOc1ccc(CNC2CCCCCCC2)c(Cl)c1OC
InChIInChI=1S/C17H26ClNO2/c1-20-15-11-10-13(16(18)17(15)21-2)12-19-14-8-6-4-3-5-7-9-14/h10-11,14,19H,3-9,12H2,1-2H3
InChIKeyULWWCCXCFITTTO-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.56
Rot. Bonds5

About N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine (PubChem CID 63626731) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine
PubChem CID63626731
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine
SMILESCOc1ccc(CNC2CCCCCCC2)c(Cl)c1OC
InChIInChI=1S/C17H26ClNO2/c1-20-15-11-10-13(16(18)17(15)21-2)12-19-14-8-6-4-3-5-7-9-14/h10-11,14,19H,3-9,12H2,1-2H3
InChIKeyULWWCCXCFITTTO-UHFFFAOYSA-N
XLogP4.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81388553
cis-(1R,2S)-2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 124555929
(1R)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclopentylethanamine
CID 81394276
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methylcyclopentan-1-amine
CID 55249228
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701328
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64909729
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid
CID 2849724
N-[(2-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331524
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine?
The IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine (CID 63626731) is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine.
What is the SMILES notation for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine?
The canonical SMILES for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine is COc1ccc(CNC2CCCCCCC2)c(Cl)c1OC.
What is the InChIKey of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine?
The InChIKey is ULWWCCXCFITTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-20-15-11-10-13(16(18)17(15)21-2)12-19-14-8-6-4-3-5-7-9-14/h10-11,14,19H,3-9,12H2,1-2H3.
What are the key properties of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine?
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine has a molecular weight of 311.85 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine is sourced from PubChem (CID 63626731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).