3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline

C15H23N3O3 — CID 104973578

IUPAC3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
SMILESCCCOc1cc(NCC[C@@H]2CCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-2-8-21-15-10-13(9-14(11-15)18(19)20)17-7-5-12-4-3-6-16-12/h9-12,16-17H,2-8H2,1H3/t12-/m0/s1
InChIKeyQQUCFDWWGFYEJH-LBPRGKRZSA-N
MW293.37 g/mol
LogP2.94
Rot. Bonds8

About 3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline

3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline (PubChem CID 104973578) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline.

Molecular Properties

Compound Name3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
PubChem CID104973578
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
SMILESCCCOc1cc(NCC[C@@H]2CCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-2-8-21-15-10-13(9-14(11-15)18(19)20)17-7-5-12-4-3-6-16-12/h9-12,16-17H,2-8H2,1H3/t12-/m0/s1
InChIKeyQQUCFDWWGFYEJH-LBPRGKRZSA-N
XLogP2.94
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.94
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

2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
CID 80744324
2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
CID 114695450
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
CID 80744438
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
CID 80732060
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 112649442
5-nitro-N-(2-pyrrolidin-2-ylethyl)pyrimidin-2-amine
CID 114794411
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The IUPAC name of 3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline (CID 104973578) is 3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline.
What is the SMILES notation for 3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The canonical SMILES for 3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline is CCCOc1cc(NCC[C@@H]2CCCN2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The InChIKey is QQUCFDWWGFYEJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-2-8-21-15-10-13(9-14(11-15)18(19)20)17-7-5-12-4-3-6-16-12/h9-12,16-17H,2-8H2,1H3/t12-/m0/s1.
What are the key properties of 3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline has a molecular weight of 293.37 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline is sourced from PubChem (CID 104973578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).