N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine

C22H27BrN2O4 — CID 66536308

IUPACN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine
SMILESCOc1ccc(Br)c(CNC2CCCCCC2)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27BrN2O4/c1-28-21-13-12-20(23)19(14-24-17-6-4-2-3-5-7-17)22(21)29-15-16-8-10-18(11-9-16)25(26)27/h8-13,17,24H,2-7,14-15H2,1H3
InChIKeyJEYDWIWVXFRCIY-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.76
Rot. Bonds8

About N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine

N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine (PubChem CID 66536308) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine
PubChem CID66536308
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC NameN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine
SMILESCOc1ccc(Br)c(CNC2CCCCCC2)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27BrN2O4/c1-28-21-13-12-20(23)19(14-24-17-6-4-2-3-5-7-17)22(21)29-15-16-8-10-18(11-9-16)25(26)27/h8-13,17,24H,2-7,14-15H2,1H3
InChIKeyJEYDWIWVXFRCIY-UHFFFAOYSA-N
XLogP5.76
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 66536317
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 66536208
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol
CID 66536345
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66536320
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 66536346
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]cycloheptanamine
CID 66537056
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66536420
2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
CID 66536159
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 66536367
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536349

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine (CID 66536308) is N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine is COc1ccc(Br)c(CNC2CCCCCC2)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine?
The InChIKey is JEYDWIWVXFRCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-28-21-13-12-20(23)19(14-24-17-6-4-2-3-5-7-17)22(21)29-15-16-8-10-18(11-9-16)25(26)27/h8-13,17,24H,2-7,14-15H2,1H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine?
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine has a molecular weight of 463.37 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine is sourced from PubChem (CID 66536308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).