N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine

C23H29ClFNO2 — CID 66529406

IUPACN-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine
SMILESCOc1cc(CNC2CCCCCCC2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C23H29ClFNO2/c1-27-22-13-18(15-26-20-7-5-3-2-4-6-8-20)21(24)14-23(22)28-16-17-9-11-19(25)12-10-17/h9-14,20,26H,2-8,15-16H2,1H3
InChIKeyDECQEBKCIVVPKY-UHFFFAOYSA-N
MW405.94 g/mol
LogP6.27
Rot. Bonds7

About N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine

N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine (PubChem CID 66529406) has the molecular formula C23H29ClFNO2 and a molecular weight of 405.94 g/mol. Its IUPAC name is N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine
PubChem CID66529406
Molecular FormulaC23H29ClFNO2
Molecular Weight405.94 g/mol
Exact Mass405.19
IUPAC NameN-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine
SMILESCOc1cc(CNC2CCCCCCC2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C23H29ClFNO2/c1-27-22-13-18(15-26-20-7-5-3-2-4-6-8-20)21(24)14-23(22)28-16-17-9-11-19(25)12-10-17/h9-14,20,26H,2-8,15-16H2,1H3
InChIKeyDECQEBKCIVVPKY-UHFFFAOYSA-N
XLogP6.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.94
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66529378
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 66529446
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66534939
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534816
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529341
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66529468
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopropanamine
CID 66529595
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66529477
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
CID 66530918

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine?
The IUPAC name of N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine (CID 66529406) is N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine.
What is the SMILES notation for N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine?
The canonical SMILES for N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine is COc1cc(CNC2CCCCCCC2)c(Cl)cc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine?
The InChIKey is DECQEBKCIVVPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFNO2/c1-27-22-13-18(15-26-20-7-5-3-2-4-6-8-20)21(24)14-23(22)28-16-17-9-11-19(25)12-10-17/h9-14,20,26H,2-8,15-16H2,1H3.
What are the key properties of N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine?
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine has a molecular weight of 405.94 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine is sourced from PubChem (CID 66529406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).