N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline

C18H21N3O6 — CID 46762297

IUPACN-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline
SMILESCCCCOc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21N3O6/c1-3-4-9-27-17-8-5-13(10-18(17)26-2)12-19-15-7-6-14(20(22)23)11-16(15)21(24)25/h5-8,10-11,19H,3-4,9,12H2,1-2H3
InChIKeyWVPJTTMLBKURRO-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.30
Rot. Bonds10

About N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline

N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline (PubChem CID 46762297) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline
PubChem CID46762297
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline
SMILESCCCCOc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21N3O6/c1-3-4-9-27-17-8-5-13(10-18(17)26-2)12-19-15-7-6-14(20(22)23)11-16(15)21(24)25/h5-8,10-11,19H,3-4,9,12H2,1-2H3
InChIKeyWVPJTTMLBKURRO-UHFFFAOYSA-N
XLogP4.30
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.30
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'}

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Related Compounds

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline
CID 54776512
N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide
CID 46410826
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 39971484
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline
CID 126187480
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126141319
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline (CID 46762297) is N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline is CCCCOc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline?
The InChIKey is WVPJTTMLBKURRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-3-4-9-27-17-8-5-13(10-18(17)26-2)12-19-15-7-6-14(20(22)23)11-16(15)21(24)25/h5-8,10-11,19H,3-4,9,12H2,1-2H3.
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline?
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline has a molecular weight of 375.38 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline is sourced from PubChem (CID 46762297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).