5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine

C16H25N3O2 — CID 80834967

IUPAC5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
SMILESCCCNc1cc(NC2C(C)(C)C2(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-6-7-17-11-8-12(10-13(9-11)19(20)21)18-14-15(2,3)16(14,4)5/h8-10,14,17-18H,6-7H2,1-5H3
InChIKeyNTOZTDZRELIOIL-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.26
Rot. Bonds6

About 5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine

5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine (PubChem CID 80834967) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
PubChem CID80834967
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
SMILESCCCNc1cc(NC2C(C)(C)C2(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-6-7-17-11-8-12(10-13(9-11)19(20)21)18-14-15(2,3)16(14,4)5/h8-10,14,17-18H,6-7H2,1-5H3
InChIKeyNTOZTDZRELIOIL-UHFFFAOYSA-N
XLogP4.26
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.26
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

1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80847982
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 114542063
3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 112649328
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine
CID 103065347
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
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
[1-[3-nitro-5-(propylamino)anilino]cyclopentyl]methanol
CID 80802785
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine?
The IUPAC name of 5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine (CID 80834967) is 5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine.
What is the SMILES notation for 5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine?
The canonical SMILES for 5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine is CCCNc1cc(NC2C(C)(C)C2(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine?
The InChIKey is NTOZTDZRELIOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-6-7-17-11-8-12(10-13(9-11)19(20)21)18-14-15(2,3)16(14,4)5/h8-10,14,17-18H,6-7H2,1-5H3.
What are the key properties of 5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine?
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine has a molecular weight of 291.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine is sourced from PubChem (CID 80834967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).