N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine

C21H27BrN2O5 — CID 66534611

IUPACN-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOC(C)C)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27BrN2O5/c1-15(2)28-10-4-9-23-13-17-11-20(27-3)21(12-19(17)22)29-14-16-5-7-18(8-6-16)24(25)26/h5-8,11-12,15,23H,4,9-10,13-14H2,1-3H3
InChIKeyLCCHMHZHAQXZDO-UHFFFAOYSA-N
MW467.36 g/mol
LogP4.85
Rot. Bonds12

About N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine

N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 66534611) has the molecular formula C21H27BrN2O5 and a molecular weight of 467.36 g/mol. Its IUPAC name is N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID66534611
Molecular FormulaC21H27BrN2O5
Molecular Weight467.36 g/mol
Exact Mass466.11
IUPAC NameN-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOC(C)C)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27BrN2O5/c1-15(2)28-10-4-9-23-13-17-11-20(27-3)21(12-19(17)22)29-14-16-5-7-18(8-6-16)24(25)26/h5-8,11-12,15,23H,4,9-10,13-14H2,1-3H3
InChIKeyLCCHMHZHAQXZDO-UHFFFAOYSA-N
XLogP4.85
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-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

N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66533042
N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537944
[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol
CID 1315933
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66533102
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529955
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66533101
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533109
2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 1342916
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208854
1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene
CID 8864507
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209150

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine (CID 66534611) is N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine is COc1cc(CNCCCOC(C)C)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is LCCHMHZHAQXZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O5/c1-15(2)28-10-4-9-23-13-17-11-20(27-3)21(12-19(17)22)29-14-16-5-7-18(8-6-16)24(25)26/h5-8,11-12,15,23H,4,9-10,13-14H2,1-3H3.
What are the key properties of N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine?
N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 467.36 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 66534611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).