2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline

C16H21N3O2 — CID 103145004

IUPAC2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H21N3O2/c1-4-7-18-8-5-6-14(18)11-17-15-9-13(3)16(19(20)21)10-12(15)2/h5-6,8-10,17H,4,7,11H2,1-3H3
InChIKeyLETMUSMWDDWEDH-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.04
Rot. Bonds6

About 2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline

2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline (PubChem CID 103145004) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
PubChem CID103145004
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H21N3O2/c1-4-7-18-8-5-6-14(18)11-17-15-9-13(3)16(19(20)21)10-12(15)2/h5-6,8-10,17H,4,7,11H2,1-3H3
InChIKeyLETMUSMWDDWEDH-UHFFFAOYSA-N
XLogP4.04
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.04
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

2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 104814923
4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413517
4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline
CID 62132426
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
4-methyl-3-[(1-propylpyrrol-2-yl)methylamino]benzenesulfonamide
CID 66412336
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
2-fluoro-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 114254465
4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 81291640
4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline
CID 66411361
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline (CID 103145004) is 2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline is CCCn1cccc1CNc1cc(C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The InChIKey is LETMUSMWDDWEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-7-18-8-5-6-14(18)11-17-15-9-13(3)16(19(20)21)10-12(15)2/h5-6,8-10,17H,4,7,11H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline has a molecular weight of 287.36 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 103145004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).