N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline

C19H23N3O6 — CID 54776512

IUPACN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline
SMILESCOc1cc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCCC(C)C
InChIInChI=1S/C19H23N3O6/c1-13(2)8-9-28-18-7-4-14(10-19(18)27-3)12-20-16-6-5-15(21(23)24)11-17(16)22(25)26/h4-7,10-11,13,20H,8-9,12H2,1-3H3
InChIKeyHGBKPBOIEGZKNT-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.55
Rot. Bonds10

About N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline (PubChem CID 54776512) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline
PubChem CID54776512
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline
SMILESCOc1cc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCCC(C)C
InChIInChI=1S/C19H23N3O6/c1-13(2)8-9-28-18-7-4-14(10-19(18)27-3)12-20-16-6-5-15(21(23)24)11-17(16)22(25)26/h4-7,10-11,13,20H,8-9,12H2,1-3H3
InChIKeyHGBKPBOIEGZKNT-UHFFFAOYSA-N
XLogP4.55
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline
CID 46762297
N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide
CID 46410826
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
4-(2-methoxyethylamino)-N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-3-nitrobenzohydrazide
CID 24515194
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126141319
3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide
CID 24531838
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
2-methoxy-N-(3-methylbutyl)-4-nitroaniline
CID 43720047
4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline
CID 126187480

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline?
The IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline (CID 54776512) is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline is COc1cc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCCC(C)C.
What is the InChIKey of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline?
The InChIKey is HGBKPBOIEGZKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-13(2)8-9-28-18-7-4-14(10-19(18)27-3)12-20-16-6-5-15(21(23)24)11-17(16)22(25)26/h4-7,10-11,13,20H,8-9,12H2,1-3H3.
What are the key properties of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline?
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline has a molecular weight of 389.41 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline is sourced from PubChem (CID 54776512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).