4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline

C15H23N3O3 — CID 104973486

IUPAC4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
SMILESCC(C)Oc1cc(NCC[C@@H]2CCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-11(2)21-15-10-13(5-6-14(15)18(19)20)17-9-7-12-4-3-8-16-12/h5-6,10-12,16-17H,3-4,7-9H2,1-2H3/t12-/m0/s1
InChIKeyGEBVSQUXZBQWJQ-LBPRGKRZSA-N
MW293.37 g/mol
LogP2.94
Rot. Bonds7

About 4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline

4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline (PubChem CID 104973486) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline.

Molecular Properties

Compound Name4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
PubChem CID104973486
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
SMILESCC(C)Oc1cc(NCC[C@@H]2CCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-11(2)21-15-10-13(5-6-14(15)18(19)20)17-9-7-12-4-3-8-16-12/h5-6,10-12,16-17H,3-4,7-9H2,1-2H3/t12-/m0/s1
InChIKeyGEBVSQUXZBQWJQ-LBPRGKRZSA-N
XLogP2.94
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one
CID 83006136
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794371
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline
CID 83006126
N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 83037133
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The IUPAC name of 4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline (CID 104973486) is 4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline.
What is the SMILES notation for 4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The canonical SMILES for 4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline is CC(C)Oc1cc(NCC[C@@H]2CCCN2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The InChIKey is GEBVSQUXZBQWJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(2)21-15-10-13(5-6-14(15)18(19)20)17-9-7-12-4-3-8-16-12/h5-6,10-12,16-17H,3-4,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline has a molecular weight of 293.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline is sourced from PubChem (CID 104973486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).