3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine

C15H25N3O2 — CID 80830944

IUPAC3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCCCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O2/c1-4-7-16-13-9-14(11-15(10-13)18(19)20)17-8-5-6-12(2)3/h9-12,16-17H,4-8H2,1-3H3
InChIKeySFEDLQCPBPUGTH-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.26
Rot. Bonds9

About 3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine

3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80830944) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80830944
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCCCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O2/c1-4-7-16-13-9-14(11-15(10-13)18(19)20)17-8-5-6-12(2)3/h9-12,16-17H,4-8H2,1-3H3
InChIKeySFEDLQCPBPUGTH-UHFFFAOYSA-N
XLogP4.26
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80848348
3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80816486
1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
CID 106248625
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
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
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine (CID 80830944) is 3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cc(NCCCC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is SFEDLQCPBPUGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-7-16-13-9-14(11-15(10-13)18(19)20)17-8-5-6-12(2)3/h9-12,16-17H,4-8H2,1-3H3.
What are the key properties of 3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 279.38 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80830944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).