N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride

C22H28Cl2FNO2 — CID 17294391

IUPACN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
SMILESCOc1cc(CNC2CCCCCC2)ccc1OCc1c(F)cccc1Cl.Cl
InChIInChI=1S/C22H27ClFNO2.ClH/c1-26-22-13-16(14-25-17-7-4-2-3-5-8-17)11-12-21(22)27-15-18-19(23)9-6-10-20(18)24;/h6,9-13,17,25H,2-5,7-8,14-15H2,1H3;1H
InChIKeyLEMPPXGAEHWWLS-UHFFFAOYSA-N
MW428.38 g/mol
LogP6.30
Rot. Bonds7

About N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride

N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride (PubChem CID 17294391) has the molecular formula C22H28Cl2FNO2 and a molecular weight of 428.38 g/mol. Its IUPAC name is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
PubChem CID17294391
Molecular FormulaC22H28Cl2FNO2
Molecular Weight428.38 g/mol
Exact Mass427.15
IUPAC NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
SMILESCOc1cc(CNC2CCCCCC2)ccc1OCc1c(F)cccc1Cl.Cl
InChIInChI=1S/C22H27ClFNO2.ClH/c1-26-22-13-16(14-25-17-7-4-2-3-5-8-17)11-12-21(22)27-15-18-19(23)9-6-10-20(18)24;/h6,9-13,17,25H,2-5,7-8,14-15H2,1H3;1H
InChIKeyLEMPPXGAEHWWLS-UHFFFAOYSA-N
XLogP6.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride with MolForge

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Related Compounds

5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
CID 73362865
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294662
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine
CID 66537056
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 4719319
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 17210575
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294378
N-[(4-chloro-3-methoxyphenyl)methyl]cyclooctanamine
CID 21435425
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294375
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
CID 17294388
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294671
3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propan-1-amine
CID 170878343

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride?
The IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride (CID 17294391) is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride.
What is the SMILES notation for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride?
The canonical SMILES for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride is COc1cc(CNC2CCCCCC2)ccc1OCc1c(F)cccc1Cl.Cl.
What is the InChIKey of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride?
The InChIKey is LEMPPXGAEHWWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFNO2.ClH/c1-26-22-13-16(14-25-17-7-4-2-3-5-8-17)11-12-21(22)27-15-18-19(23)9-6-10-20(18)24;/h6,9-13,17,25H,2-5,7-8,14-15H2,1H3;1H.
What are the key properties of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride?
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride has a molecular weight of 428.38 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride is sourced from PubChem (CID 17294391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).