N,N-dibutyl-2,4-dinitroaniline

C14H21N3O4 — CID 15758071

IUPACN,N-dibutyl-2,4-dinitroaniline
SMILESCCCCN(CCCC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-5-9-15(10-6-4-2)13-8-7-12(16(18)19)11-14(13)17(20)21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyCYRRWDPFDBUXIP-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.91
Rot. Bonds9

About N,N-dibutyl-2,4-dinitroaniline

N,N-dibutyl-2,4-dinitroaniline (PubChem CID 15758071) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N,N-dibutyl-2,4-dinitroaniline.

Molecular Properties

Compound NameN,N-dibutyl-2,4-dinitroaniline
PubChem CID15758071
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN,N-dibutyl-2,4-dinitroaniline
SMILESCCCCN(CCCC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-5-9-15(10-6-4-2)13-8-7-12(16(18)19)11-14(13)17(20)21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyCYRRWDPFDBUXIP-UHFFFAOYSA-N
XLogP3.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
N,N-dibutyl-2-(chloromethyl)-4-nitroaniline
CID 28983405
N-ethyl-2,4-dinitro-N-propylaniline;yttrium
CID 59325886
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
[2-[butyl(ethyl)amino]-5-nitrophenyl]methanol
CID 28963508
2-(N-butyl-2-methyl-5-nitroanilino)ethanol
CID 55091699
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol
CID 11616840
2-nitro-N,N-dioctylaniline
CID 138786720
N,N-diheptyl-2-nitroaniline
CID 139722585

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2,4-dinitroaniline?
The IUPAC name of N,N-dibutyl-2,4-dinitroaniline (CID 15758071) is N,N-dibutyl-2,4-dinitroaniline.
What is the SMILES notation for N,N-dibutyl-2,4-dinitroaniline?
The canonical SMILES for N,N-dibutyl-2,4-dinitroaniline is CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N,N-dibutyl-2,4-dinitroaniline?
The InChIKey is CYRRWDPFDBUXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-5-9-15(10-6-4-2)13-8-7-12(16(18)19)11-14(13)17(20)21/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of N,N-dibutyl-2,4-dinitroaniline?
N,N-dibutyl-2,4-dinitroaniline has a molecular weight of 295.34 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2,4-dinitroaniline is sourced from PubChem (CID 15758071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).