2,3-dibutyl-5-nitroaniline

C14H22N2O2 — CID 67257238

IUPAC2,3-dibutyl-5-nitroaniline
SMILESCCCCc1cc([N+](=O)[O-])cc(N)c1CCCC
InChIInChI=1S/C14H22N2O2/c1-3-5-7-11-9-12(16(17)18)10-14(15)13(11)8-6-4-2/h9-10H,3-8,15H2,1-2H3
InChIKeyNWFJEXWAVXWNIK-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.86
Rot. Bonds7

About 2,3-dibutyl-5-nitroaniline

2,3-dibutyl-5-nitroaniline (PubChem CID 67257238) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,3-dibutyl-5-nitroaniline.

Molecular Properties

Compound Name2,3-dibutyl-5-nitroaniline
PubChem CID67257238
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2,3-dibutyl-5-nitroaniline
SMILESCCCCc1cc([N+](=O)[O-])cc(N)c1CCCC
InChIInChI=1S/C14H22N2O2/c1-3-5-7-11-9-12(16(17)18)10-14(15)13(11)8-6-4-2/h9-10H,3-8,15H2,1-2H3
InChIKeyNWFJEXWAVXWNIK-UHFFFAOYSA-N
XLogP3.86
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2,6-dibutyl-4-nitrophenol
CID 54366619
2-butyl-6-methyl-4-nitrobenzenethiol
CID 173435512
4-nitro-2-propylaniline
CID 21492038
2-butyl-5-nitro-1H-indol-7-amine
CID 121008610
methyl 2-(2-amino-6-methyl-4-nitrophenyl)acetate
CID 171030720
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
ethyl 4-butyl-6-nitronaphthalene-2-carboxylate
CID 12002574
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane
CID 161462362
2-butylsulfanyl-5-nitroaniline
CID 62508477
3,4-dibutylbenzene-1,2-diamine
CID 18764845
4-butyl-3,5-dinitrophenol
CID 101292294

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-5-nitroaniline?
The IUPAC name of 2,3-dibutyl-5-nitroaniline (CID 67257238) is 2,3-dibutyl-5-nitroaniline.
What is the SMILES notation for 2,3-dibutyl-5-nitroaniline?
The canonical SMILES for 2,3-dibutyl-5-nitroaniline is CCCCc1cc([N+](=O)[O-])cc(N)c1CCCC.
What is the InChIKey of 2,3-dibutyl-5-nitroaniline?
The InChIKey is NWFJEXWAVXWNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-5-7-11-9-12(16(17)18)10-14(15)13(11)8-6-4-2/h9-10H,3-8,15H2,1-2H3.
What are the key properties of 2,3-dibutyl-5-nitroaniline?
2,3-dibutyl-5-nitroaniline has a molecular weight of 250.34 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-5-nitroaniline is sourced from PubChem (CID 67257238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).