2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline

C12H17N3O2 — CID 60658869

IUPAC2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESO=[N+]([O-])c1ccccc1NCCN1CCCC1
InChIInChI=1S/C12H17N3O2/c16-15(17)12-6-2-1-5-11(12)13-7-10-14-8-3-4-9-14/h1-2,5-6,13H,3-4,7-10H2
InChIKeyGKUODVFXGLEOKW-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.10
Rot. Bonds5

About 2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline

2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 60658869) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID60658869
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESO=[N+]([O-])c1ccccc1NCCN1CCCC1
InChIInChI=1S/C12H17N3O2/c16-15(17)12-6-2-1-5-11(12)13-7-10-14-8-3-4-9-14/h1-2,5-6,13H,3-4,7-10H2
InChIKeyGKUODVFXGLEOKW-UHFFFAOYSA-N
XLogP2.10
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.10
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-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline
CID 22458199
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
CID 12052626
2-(2-nitrophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 63063657
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
CID 10594240
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline (CID 60658869) is 2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline is O=[N+]([O-])c1ccccc1NCCN1CCCC1.
What is the InChIKey of 2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is GKUODVFXGLEOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-15(17)12-6-2-1-5-11(12)13-7-10-14-8-3-4-9-14/h1-2,5-6,13H,3-4,7-10H2.
What are the key properties of 2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline?
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 235.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 60658869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).