4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline

C13H19N3O2 — CID 104973157

IUPAC4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
SMILESCc1ccc(NCC[C@H]2CCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-10-4-5-12(9-13(10)16(17)18)15-8-6-11-3-2-7-14-11/h4-5,9,11,14-15H,2-3,6-8H2,1H3/t11-/m1/s1
InChIKeyBTLVNXMRKIPLRO-LLVKDONJSA-N
MW249.31 g/mol
LogP2.46
Rot. Bonds5

About 4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline

4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline (PubChem CID 104973157) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
PubChem CID104973157
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
SMILESCc1ccc(NCC[C@H]2CCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-10-4-5-12(9-13(10)16(17)18)15-8-6-11-3-2-7-14-11/h4-5,9,11,14-15H,2-3,6-8H2,1H3/t11-/m1/s1
InChIKeyBTLVNXMRKIPLRO-LLVKDONJSA-N
XLogP2.46
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973486
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
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-nitro-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62539886
N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106606992
3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine
CID 114794444
3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248226
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyridin-2-amine
CID 104972861
1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol
CID 81466211

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline?
The IUPAC name of 4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline (CID 104973157) is 4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline.
What is the SMILES notation for 4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline?
The canonical SMILES for 4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline is Cc1ccc(NCC[C@H]2CCCN2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline?
The InChIKey is BTLVNXMRKIPLRO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-4-5-12(9-13(10)16(17)18)15-8-6-11-3-2-7-14-11/h4-5,9,11,14-15H,2-3,6-8H2,1H3/t11-/m1/s1.
What are the key properties of 4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline?
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline has a molecular weight of 249.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline is sourced from PubChem (CID 104973157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).