4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline

C16H21N3O2 — CID 66413517

IUPAC4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(CC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O2/c1-3-9-18-10-5-6-15(18)12-17-14-8-7-13(4-2)16(11-14)19(20)21/h5-8,10-11,17H,3-4,9,12H2,1-2H3
InChIKeyGUVWDRGSTYVDRL-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.98
Rot. Bonds7

About 4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline

4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline (PubChem CID 66413517) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
PubChem CID66413517
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(CC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O2/c1-3-9-18-10-5-6-15(18)12-17-14-8-7-13(4-2)16(11-14)19(20)21/h5-8,10-11,17H,3-4,9,12H2,1-2H3
InChIKeyGUVWDRGSTYVDRL-UHFFFAOYSA-N
XLogP3.98
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.98
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

4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 79767597
4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66412126
2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 103145004
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 104814923
N-butyl-4-ethyl-3-nitroaniline
CID 43733217
4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline
CID 63204548
4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411382
4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 55109940
3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66410687
1-ethyl-5-[(1-propylpyrrol-2-yl)methylamino]pyridin-2-one
CID 66410985
2-N,2-N-dimethyl-5-N-[(1-propylpyrrol-2-yl)methyl]pyridine-2,5-diamine
CID 66410551

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline (CID 66413517) is 4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline is CCCn1cccc1CNc1ccc(CC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The InChIKey is GUVWDRGSTYVDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-9-18-10-5-6-15(18)12-17-14-8-7-13(4-2)16(11-14)19(20)21/h5-8,10-11,17H,3-4,9,12H2,1-2H3.
What are the key properties of 4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline has a molecular weight of 287.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 66413517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).