2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine

C14H23N3O3 — CID 104767134

IUPAC2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(NCCOC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-4-8-15-12-6-5-7-13(14(12)17(18)19)16-9-10-20-11(2)3/h5-7,11,15-16H,4,8-10H2,1-3H3
InChIKeyLRORXTYZLQLGJO-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.25
Rot. Bonds9

About 2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine

2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine (PubChem CID 104767134) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
PubChem CID104767134
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(NCCOC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-4-8-15-12-6-5-7-13(14(12)17(18)19)16-9-10-20-11(2)3/h5-7,11,15-16H,4,8-10H2,1-3H3
InChIKeyLRORXTYZLQLGJO-UHFFFAOYSA-N
XLogP3.25
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80821225
5-nitro-N-(2-propan-2-yloxyethyl)quinolin-6-amine
CID 104577066
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
3-but-3-yn-2-yloxy-2-nitro-N-propylaniline
CID 106795368
3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
CID 107765784
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine (CID 104767134) is 2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine is CCCNc1cccc(NCCOC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine?
The InChIKey is LRORXTYZLQLGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-8-15-12-6-5-7-13(14(12)17(18)19)16-9-10-20-11(2)3/h5-7,11,15-16H,4,8-10H2,1-3H3.
What are the key properties of 2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine?
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine has a molecular weight of 281.36 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 104767134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).