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

C22H27ClFNO2 — CID 66529378

IUPACN-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
SMILESCOc1cc(CNC2CCCCCC2)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C22H27ClFNO2/c1-26-21-12-17(14-25-18-9-4-2-3-5-10-18)19(23)13-22(21)27-15-16-8-6-7-11-20(16)24/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3
InChIKeyWTFGFLPEXBDJBW-UHFFFAOYSA-N
MW391.91 g/mol
LogP5.88
Rot. Bonds7

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

N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine (PubChem CID 66529378) has the molecular formula C22H27ClFNO2 and a molecular weight of 391.91 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
PubChem CID66529378
Molecular FormulaC22H27ClFNO2
Molecular Weight391.91 g/mol
Exact Mass391.17
IUPAC NameN-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
SMILESCOc1cc(CNC2CCCCCC2)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C22H27ClFNO2/c1-26-21-12-17(14-25-18-9-4-2-3-5-10-18)19(23)13-22(21)27-15-16-8-6-7-11-20(16)24/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3
InChIKeyWTFGFLPEXBDJBW-UHFFFAOYSA-N
XLogP5.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.91
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopropanamine
CID 66529595
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine
CID 66529406
N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 66529430
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294905
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 2950069
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66534939
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534816
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294662
2-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
CID 66529359
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-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
The IUPAC name of N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine (CID 66529378) is N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
The canonical SMILES for N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine is COc1cc(CNC2CCCCCC2)c(Cl)cc1OCc1ccccc1F.
What is the InChIKey of N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
The InChIKey is WTFGFLPEXBDJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFNO2/c1-26-21-12-17(14-25-18-9-4-2-3-5-10-18)19(23)13-22(21)27-15-16-8-6-7-11-20(16)24/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3.
What are the key properties of N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine has a molecular weight of 391.91 g/mol, XLogP of 5.88, 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-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine is sourced from PubChem (CID 66529378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).