4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline

C16H25N3O2 — CID 62177327

IUPAC4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
SMILESCCCNc1ccc(CN2CCCC2CC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-9-17-15-8-7-13(11-16(15)19(20)21)12-18-10-5-6-14(18)4-2/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3
InChIKeyVGOIETJNRALBOF-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.79
Rot. Bonds7

About 4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline

4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline (PubChem CID 62177327) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline.

Molecular Properties

Compound Name4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
PubChem CID62177327
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
SMILESCCCNc1ccc(CN2CCCC2CC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-9-17-15-8-7-13(11-16(15)19(20)21)12-18-10-5-6-14(18)4-2/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3
InChIKeyVGOIETJNRALBOF-UHFFFAOYSA-N
XLogP3.79
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
[2-nitro-4-[(2-propylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 83045221
methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate
CID 70954936
2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 62177701
[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208427
N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 83219748
2-[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]ethanol
CID 62184446
2-[1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 62246313
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603
3-methyl-1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103358292
4-(cyclopropylmethoxymethyl)-2-nitro-N-propylaniline
CID 55044979

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline?
The IUPAC name of 4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline (CID 62177327) is 4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline.
What is the SMILES notation for 4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline?
The canonical SMILES for 4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline is CCCNc1ccc(CN2CCCC2CC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline?
The InChIKey is VGOIETJNRALBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-9-17-15-8-7-13(11-16(15)19(20)21)12-18-10-5-6-14(18)4-2/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3.
What are the key properties of 4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline?
4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline has a molecular weight of 291.40 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline is sourced from PubChem (CID 62177327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).