N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline

C30H27BrN2O4 — CID 18512368

IUPACN-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline
SMILESC=CCOc1cc(Oc2ccc(CN(Cc3ccccc3)c3cccc([N+](=O)[O-])c3C)cc2)ccc1Br
InChIInChI=1S/C30H27BrN2O4/c1-3-18-36-30-19-26(16-17-27(30)31)37-25-14-12-24(13-15-25)21-32(20-23-8-5-4-6-9-23)28-10-7-11-29(22(28)2)33(34)35/h3-17,19H,1,18,20-21H2,2H3
InChIKeyXZZWJJWQFXDYSW-UHFFFAOYSA-N
MW559.46 g/mol
LogP8.23
Rot. Bonds11

About N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline

N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline (PubChem CID 18512368) has the molecular formula C30H27BrN2O4 and a molecular weight of 559.46 g/mol. Its IUPAC name is N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline
PubChem CID18512368
Molecular FormulaC30H27BrN2O4
Molecular Weight559.46 g/mol
Exact Mass558.12
IUPAC NameN-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline
SMILESC=CCOc1cc(Oc2ccc(CN(Cc3ccccc3)c3cccc([N+](=O)[O-])c3C)cc2)ccc1Br
InChIInChI=1S/C30H27BrN2O4/c1-3-18-36-30-19-26(16-17-27(30)31)37-25-14-12-24(13-15-25)21-32(20-23-8-5-4-6-9-23)28-10-7-11-29(22(28)2)33(34)35/h3-17,19H,1,18,20-21H2,2H3
InChIKeyXZZWJJWQFXDYSW-UHFFFAOYSA-N
XLogP8.23
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate
CID 86759034
N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline
CID 18512147
N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline
CID 18511981
2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline
CID 18511936
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate
CID 66926539
N-[3-[benzyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512392
5-phenoxy-2-prop-2-enoxy-N,N-bis(prop-2-enyl)aniline
CID 10519814
N,N-dibenzyl-4-bromo-2,3-dimethylaniline
CID 70557333
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline
CID 115557589
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline (CID 18512368) is N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline is C=CCOc1cc(Oc2ccc(CN(Cc3ccccc3)c3cccc([N+](=O)[O-])c3C)cc2)ccc1Br.
What is the InChIKey of N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline?
The InChIKey is XZZWJJWQFXDYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN2O4/c1-3-18-36-30-19-26(16-17-27(30)31)37-25-14-12-24(13-15-25)21-32(20-23-8-5-4-6-9-23)28-10-7-11-29(22(28)2)33(34)35/h3-17,19H,1,18,20-21H2,2H3.
What are the key properties of N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline?
N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline has a molecular weight of 559.46 g/mol, XLogP of 8.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 18512368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).