N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine

C20H26BrN3O4 — CID 66537944

IUPACN'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCNC)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26BrN3O4/c1-3-27-19-11-16(13-23-10-4-9-22-2)18(21)12-20(19)28-14-15-5-7-17(8-6-15)24(25)26/h5-8,11-12,22-23H,3-4,9-10,13-14H2,1-2H3
InChIKeyPILVBLHOOFFANC-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.03
Rot. Bonds12

About N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine

N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine (PubChem CID 66537944) has the molecular formula C20H26BrN3O4 and a molecular weight of 452.35 g/mol. Its IUPAC name is N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
PubChem CID66537944
Molecular FormulaC20H26BrN3O4
Molecular Weight452.35 g/mol
Exact Mass451.11
IUPAC NameN'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCNC)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26BrN3O4/c1-3-27-19-11-16(13-23-10-4-9-22-2)18(21)12-20(19)28-14-15-5-7-17(8-6-15)24(25)26/h5-8,11-12,22-23H,3-4,9-10,13-14H2,1-2H3
InChIKeyPILVBLHOOFFANC-UHFFFAOYSA-N
XLogP4.03
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.03
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66533042
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537948
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66533102
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
N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 66534611
N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537888
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66537536
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66531518
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66532814

Frequently Asked Questions

What is the IUPAC name of N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine (CID 66537944) is N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine is CCOc1cc(CNCCCNC)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The InChIKey is PILVBLHOOFFANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O4/c1-3-27-19-11-16(13-23-10-4-9-22-2)18(21)12-20(19)28-14-15-5-7-17(8-6-15)24(25)26/h5-8,11-12,22-23H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine has a molecular weight of 452.35 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 66537944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).