3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline

C13H21N3O3 — CID 80871733

IUPAC3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(OCCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-4-14-11-7-5-8-12(13(11)16(17)18)19-10-6-9-15(2)3/h5,7-8,14H,4,6,9-10H2,1-3H3
InChIKeyPZLQMTXHGXHSBF-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.36
Rot. Bonds8

About 3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline

3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline (PubChem CID 80871733) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
PubChem CID80871733
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(OCCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-4-14-11-7-5-8-12(13(11)16(17)18)19-10-6-9-15(2)3/h5,7-8,14H,4,6,9-10H2,1-3H3
InChIKeyPZLQMTXHGXHSBF-UHFFFAOYSA-N
XLogP2.36
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline?
The IUPAC name of 3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline (CID 80871733) is 3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline.
What is the SMILES notation for 3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline?
The canonical SMILES for 3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline is CCNc1cccc(OCCCN(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline?
The InChIKey is PZLQMTXHGXHSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-14-11-7-5-8-12(13(11)16(17)18)19-10-6-9-15(2)3/h5,7-8,14H,4,6,9-10H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline?
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline has a molecular weight of 267.33 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline is sourced from PubChem (CID 80871733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).