4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline

C12H17N3O2 — CID 91987754

IUPAC4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C12H17N3O2/c1-10(14-8-2-3-9-14)13-11-4-6-12(7-5-11)15(16)17/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyQJNFPRSDJFVBIB-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.45
Rot. Bonds4

About 4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline

4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline (PubChem CID 91987754) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline
PubChem CID91987754
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C12H17N3O2/c1-10(14-8-2-3-9-14)13-11-4-6-12(7-5-11)15(16)17/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyQJNFPRSDJFVBIB-UHFFFAOYSA-N
XLogP2.45
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.45
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

(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
trimethyl-[2-(4-nitroanilino)propyl]azanium iodide
CID 22155036
1-(4-nitrophenyl)-2-propan-2-ylhydrazine
CID 101164865
N-(2-methylpentan-3-yl)-4-nitroaniline
CID 43785816
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
2-(4-nitroanilino)propanamide
CID 43400796
N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline
CID 60505986
1-[1-(3-nitroanilino)ethyl]azepan-2-one
CID 54671647
(2R)-N-(4-nitrophenyl)-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanamide
CID 100851158
(2S)-N-(4-nitrophenyl)-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanamide
CID 100851157

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline (CID 91987754) is 4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline is CC(Nc1ccc([N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of 4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline?
The InChIKey is QJNFPRSDJFVBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-10(14-8-2-3-9-14)13-11-4-6-12(7-5-11)15(16)17/h4-7,10,13H,2-3,8-9H2,1H3.
What are the key properties of 4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline?
4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline has a molecular weight of 235.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 91987754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).