N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine

C21H23BrN4O4 — CID 66536367

IUPACN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCOc1ccc(Br)c(CNCCCn2ccnc2)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23BrN4O4/c1-29-20-8-7-19(22)18(13-23-9-2-11-25-12-10-24-15-25)21(20)30-14-16-3-5-17(6-4-16)26(27)28/h3-8,10,12,15,23H,2,9,11,13-14H2,1H3
InChIKeyDVHIUEWJOABFGG-UHFFFAOYSA-N
MW475.34 g/mol
LogP4.32
Rot. Bonds11

About N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 66536367) has the molecular formula C21H23BrN4O4 and a molecular weight of 475.34 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID66536367
Molecular FormulaC21H23BrN4O4
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC NameN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCOc1ccc(Br)c(CNCCCn2ccnc2)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23BrN4O4/c1-29-20-8-7-19(22)18(13-23-9-2-11-25-12-10-24-15-25)21(20)30-14-16-3-5-17(6-4-16)26(27)28/h3-8,10,12,15,23H,2,9,11,13-14H2,1H3
InChIKeyDVHIUEWJOABFGG-UHFFFAOYSA-N
XLogP4.32
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol
CID 66536345
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536349
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66536320
3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
CID 17155577
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66536420
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155330
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155329
3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 61494970
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 66536308
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 66536346
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 66536317
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17156636

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 66536367) is N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine is COc1ccc(Br)c(CNCCCn2ccnc2)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is DVHIUEWJOABFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O4/c1-29-20-8-7-19(22)18(13-23-9-2-11-25-12-10-24-15-25)21(20)30-14-16-3-5-17(6-4-16)26(27)28/h3-8,10,12,15,23H,2,9,11,13-14H2,1H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 475.34 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 66536367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).