N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine

C22H27BrClNO2 — CID 4720191

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
SMILESCOc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C22H27BrClNO2/c1-26-21-13-16(14-25-18-9-4-2-3-5-10-18)12-19(23)22(21)27-15-17-8-6-7-11-20(17)24/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3
InChIKeyJRBGHWFAHGEHBL-UHFFFAOYSA-N
MW452.82 g/mol
LogP6.50
Rot. Bonds7

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine (PubChem CID 4720191) has the molecular formula C22H27BrClNO2 and a molecular weight of 452.82 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
PubChem CID4720191
Molecular FormulaC22H27BrClNO2
Molecular Weight452.82 g/mol
Exact Mass451.09
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
SMILESCOc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C22H27BrClNO2/c1-26-21-13-16(14-25-18-9-4-2-3-5-10-18)12-19(23)22(21)27-15-17-8-6-7-11-20(17)24/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3
InChIKeyJRBGHWFAHGEHBL-UHFFFAOYSA-N
XLogP6.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720875
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 17056841
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294662
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721356
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 66536080
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721597
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721583
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159045
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine (CID 4720191) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine is COc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
The InChIKey is JRBGHWFAHGEHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClNO2/c1-26-21-13-16(14-25-18-9-4-2-3-5-10-18)12-19(23)22(21)27-15-17-8-6-7-11-20(17)24/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine has a molecular weight of 452.82 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine is sourced from PubChem (CID 4720191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).