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

C22H27Cl2NO2 — CID 4720875

IUPACN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
SMILESCOc1cc(CNC2CCCCCC2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C22H27Cl2NO2/c1-26-21-13-16(14-25-18-9-4-2-3-5-10-18)12-20(24)22(21)27-15-17-8-6-7-11-19(17)23/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3
InChIKeyRTTOCLQBBQHVCO-UHFFFAOYSA-N
MW408.37 g/mol
LogP6.39
Rot. Bonds7

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

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine (PubChem CID 4720875) has the molecular formula C22H27Cl2NO2 and a molecular weight of 408.37 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
PubChem CID4720875
Molecular FormulaC22H27Cl2NO2
Molecular Weight408.37 g/mol
Exact Mass407.14
IUPAC NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
SMILESCOc1cc(CNC2CCCCCC2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C22H27Cl2NO2/c1-26-21-13-16(14-25-18-9-4-2-3-5-10-18)12-20(24)22(21)27-15-17-8-6-7-11-19(17)23/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3
InChIKeyRTTOCLQBBQHVCO-UHFFFAOYSA-N
XLogP6.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721597
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721628
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294662
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17295387
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 2962391
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclohexanamine
CID 17055912
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 6471617
5-(bromomethyl)-1-chloro-2-[(2-chlorophenyl)methoxy]-3-methoxybenzene
CID 43324504
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
The IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine (CID 4720875) is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
The canonical SMILES for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine is COc1cc(CNC2CCCCCC2)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
The InChIKey is RTTOCLQBBQHVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO2/c1-26-21-13-16(14-25-18-9-4-2-3-5-10-18)12-20(24)22(21)27-15-17-8-6-7-11-19(17)23/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3.
What are the key properties of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine?
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine has a molecular weight of 408.37 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine is sourced from PubChem (CID 4720875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).