2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine

C11H17N3O2 — CID 54236924

IUPAC2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine
SMILESCCCCNc1c(N)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-3-4-5-13-11-9(12)6-8(2)7-10(11)14(15)16/h6-7,13H,3-5,12H2,1-2H3
InChIKeyQNFGGJKDPYXEIH-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.70
Rot. Bonds5

About 2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine

2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine (PubChem CID 54236924) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine
PubChem CID54236924
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine
SMILESCCCCNc1c(N)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-3-4-5-13-11-9(12)6-8(2)7-10(11)14(15)16/h6-7,13H,3-5,12H2,1-2H3
InChIKeyQNFGGJKDPYXEIH-UHFFFAOYSA-N
XLogP2.70
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
5-methyl-2-nitro-N-octylaniline
CID 115568902
2-(4-methyl-2,6-dinitroanilino)butanamide
CID 57083279
3-methyl-4-nitro-N-octylaniline
CID 55191806
N-butyl-3-chloro-2,6-dinitroaniline
CID 11832572
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
2,4-diamino-N-butyl-5-nitrobenzamide
CID 12792126
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
N-butyl-4-ethyl-3-nitroaniline
CID 43733217

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine?
The IUPAC name of 2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine (CID 54236924) is 2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine.
What is the SMILES notation for 2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine?
The canonical SMILES for 2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine is CCCCNc1c(N)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine?
The InChIKey is QNFGGJKDPYXEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-4-5-13-11-9(12)6-8(2)7-10(11)14(15)16/h6-7,13H,3-5,12H2,1-2H3.
What are the key properties of 2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine?
2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine has a molecular weight of 223.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine is sourced from PubChem (CID 54236924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).