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

C21H25BrN2O4 — CID 66536317

IUPACN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine
SMILESCOc1ccc(Br)c(CNC2CCCCC2)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25BrN2O4/c1-27-20-12-11-19(22)18(13-23-16-5-3-2-4-6-16)21(20)28-14-15-7-9-17(10-8-15)24(25)26/h7-12,16,23H,2-6,13-14H2,1H3
InChIKeyKTLLBRBOSVKOAK-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.37
Rot. Bonds8

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

N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine (PubChem CID 66536317) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine
PubChem CID66536317
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC NameN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine
SMILESCOc1ccc(Br)c(CNC2CCCCC2)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25BrN2O4/c1-27-20-12-11-19(22)18(13-23-16-5-3-2-4-6-16)21(20)28-14-15-7-9-17(10-8-15)24(25)26/h7-12,16,23H,2-6,13-14H2,1H3
InChIKeyKTLLBRBOSVKOAK-UHFFFAOYSA-N
XLogP5.37
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.37
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]cycloheptanamine
CID 66536308
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]cyclohexanamine?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine (CID 66536317) is N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine is COc1ccc(Br)c(CNC2CCCCC2)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine?
The InChIKey is KTLLBRBOSVKOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-27-20-12-11-19(22)18(13-23-16-5-3-2-4-6-16)21(20)28-14-15-7-9-17(10-8-15)24(25)26/h7-12,16,23H,2-6,13-14H2,1H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine?
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine has a molecular weight of 449.35 g/mol, XLogP of 5.37, 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]cyclohexanamine is sourced from PubChem (CID 66536317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).