N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine

C22H26BrClFNO2 — CID 66537056

IUPACN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine
SMILESCOc1ccc(Br)c(CNC2CCCCCC2)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H26BrClFNO2/c1-27-21-12-11-18(23)16(13-26-15-7-4-2-3-5-8-15)22(21)28-14-17-19(24)9-6-10-20(17)25/h6,9-12,15,26H,2-5,7-8,13-14H2,1H3
InChIKeyKZEPOJWAFMXCJZ-UHFFFAOYSA-N
MW470.81 g/mol
LogP6.64
Rot. Bonds7

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

N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine (PubChem CID 66537056) has the molecular formula C22H26BrClFNO2 and a molecular weight of 470.81 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine
PubChem CID66537056
Molecular FormulaC22H26BrClFNO2
Molecular Weight470.81 g/mol
Exact Mass469.08
IUPAC NameN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine
SMILESCOc1ccc(Br)c(CNC2CCCCCC2)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H26BrClFNO2/c1-27-21-12-11-18(23)16(13-26-15-7-4-2-3-5-8-15)22(21)28-14-17-19(24)9-6-10-20(17)25/h6,9-12,15,26H,2-5,7-8,13-14H2,1H3
InChIKeyKZEPOJWAFMXCJZ-UHFFFAOYSA-N
XLogP6.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 66536080
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66537107
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294391
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536502
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66536988
N-[(2-chloro-6-fluorophenyl)methyl]cycloheptanamine
CID 4720325
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536600
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 66536208
N-[4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66543586
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66536604
6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxybenzaldehyde
CID 66529281
4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66537037

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine?
The IUPAC name of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine (CID 66537056) is N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine?
The canonical SMILES for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine is COc1ccc(Br)c(CNC2CCCCCC2)c1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine?
The InChIKey is KZEPOJWAFMXCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClFNO2/c1-27-21-12-11-18(23)16(13-26-15-7-4-2-3-5-8-15)22(21)28-14-17-19(24)9-6-10-20(17)25/h6,9-12,15,26H,2-5,7-8,13-14H2,1H3.
What are the key properties of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine?
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine has a molecular weight of 470.81 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine is sourced from PubChem (CID 66537056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).