5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine

C14H21N3O3 — CID 80772498

IUPAC5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCC2CCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-2-5-15-11-7-12(9-13(8-11)17(18)19)16-10-14-4-3-6-20-14/h7-9,14-16H,2-6,10H2,1H3
InChIKeyGTGYEWNWPZNNQJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.01
Rot. Bonds7

About 5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine

5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine (PubChem CID 80772498) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine
PubChem CID80772498
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCC2CCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-2-5-15-11-7-12(9-13(8-11)17(18)19)16-10-14-4-3-6-20-14/h7-9,14-16H,2-6,10H2,1H3
InChIKeyGTGYEWNWPZNNQJ-UHFFFAOYSA-N
XLogP3.01
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
2-[[3-nitro-5-(propylamino)anilino]methyl]cyclopentan-1-ol
CID 80832379
3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 107415830
4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 113220624
5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 61145596
3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 114542063
6-chloro-4-nitro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 113346443
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine
CID 103065347
3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline
CID 80791595

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine (CID 80772498) is 5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine is CCCNc1cc(NCC2CCCO2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine?
The InChIKey is GTGYEWNWPZNNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-5-15-11-7-12(9-13(8-11)17(18)19)16-10-14-4-3-6-20-14/h7-9,14-16H,2-6,10H2,1H3.
What are the key properties of 5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine?
5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine has a molecular weight of 279.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80772498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).