3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine

C14H23N3O2 — CID 80768062

IUPAC3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NC(C)(C)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O2/c1-5-7-15-11-8-12(16-14(3,4)6-2)10-13(9-11)17(18)19/h8-10,15-16H,5-7H2,1-4H3
InChIKeySHXDGYSPCBXTFV-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.02
Rot. Bonds7

About 3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine

3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80768062) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80768062
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NC(C)(C)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O2/c1-5-7-15-11-8-12(16-14(3,4)6-2)10-13(9-11)17(18)19/h8-10,15-16H,5-7H2,1-4H3
InChIKeySHXDGYSPCBXTFV-UHFFFAOYSA-N
XLogP4.02
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80803479
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 104767259
N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide
CID 80788196
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80848348

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine (CID 80768062) is 3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cc(NC(C)(C)CC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is SHXDGYSPCBXTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-7-15-11-8-12(16-14(3,4)6-2)10-13(9-11)17(18)19/h8-10,15-16H,5-7H2,1-4H3.
What are the key properties of 3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine?
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 265.36 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80768062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).