N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride

C19H31Cl2NO2 — CID 17295895

IUPACN-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride
SMILESCCOc1cc(CNC2CCCCCCC2)cc(Cl)c1OCC.Cl
InChIInChI=1S/C19H30ClNO2.ClH/c1-3-22-18-13-15(12-17(20)19(18)23-4-2)14-21-16-10-8-6-5-7-9-11-16;/h12-13,16,21H,3-11,14H2,1-2H3;1H
InChIKeyLEFAGIQBXOWRSJ-UHFFFAOYSA-N
MW376.37 g/mol
LogP5.76
Rot. Bonds7

About N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride

N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride (PubChem CID 17295895) has the molecular formula C19H31Cl2NO2 and a molecular weight of 376.37 g/mol. Its IUPAC name is N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride
PubChem CID17295895
Molecular FormulaC19H31Cl2NO2
Molecular Weight376.37 g/mol
Exact Mass375.17
IUPAC NameN-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride
SMILESCCOc1cc(CNC2CCCCCCC2)cc(Cl)c1OCC.Cl
InChIInChI=1S/C19H30ClNO2.ClH/c1-3-22-18-13-15(12-17(20)19(18)23-4-2)14-21-16-10-8-6-5-7-9-11-16;/h12-13,16,21H,3-11,14H2,1-2H3;1H
InChIKeyLEFAGIQBXOWRSJ-UHFFFAOYSA-N
XLogP5.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclopentanamine
CID 4717339
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 2962391
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
CID 17289730
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331560
2-[2-chloro-4-[(cyclooctylamino)methyl]-6-ethoxyphenoxy]acetamide
CID 4721368
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]cyclopropanamine
CID 29226592
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 11948820
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721597
N-[(3-chloro-4-ethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158351
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
CID 70789999
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The IUPAC name of N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride (CID 17295895) is N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride is CCOc1cc(CNC2CCCCCCC2)cc(Cl)c1OCC.Cl.
What is the InChIKey of N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
The InChIKey is LEFAGIQBXOWRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClNO2.ClH/c1-3-22-18-13-15(12-17(20)19(18)23-4-2)14-21-16-10-8-6-5-7-9-11-16;/h12-13,16,21H,3-11,14H2,1-2H3;1H.
What are the key properties of N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride?
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride has a molecular weight of 376.37 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride is sourced from PubChem (CID 17295895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).