3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline

C12H17N3O2 — CID 112649442

IUPAC3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCc1cc(NCC2CCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-9-5-11(7-12(6-9)15(16)17)14-8-10-3-2-4-13-10/h5-7,10,13-14H,2-4,8H2,1H3
InChIKeyRXQYAZVGVAPYSX-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.07
Rot. Bonds4

About 3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline

3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 112649442) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID112649442
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCc1cc(NCC2CCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-9-5-11(7-12(6-9)15(16)17)14-8-10-3-2-4-13-10/h5-7,10,13-14H,2-4,8H2,1H3
InChIKeyRXQYAZVGVAPYSX-UHFFFAOYSA-N
XLogP2.07
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.07
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

2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
CID 112649703
5-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 66280499
3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973578
5-methyl-N-(pyrrolidin-2-ylmethyl)pyridin-3-amine
CID 107584778
N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline
CID 113489464
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
CID 115981375
N-ethyl-3-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641910
6-(3-methyl-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683398
4-nitro-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62539886
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 112649430
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline (CID 112649442) is 3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline is Cc1cc(NCC2CCCN2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is RXQYAZVGVAPYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-5-11(7-12(6-9)15(16)17)14-8-10-3-2-4-13-10/h5-7,10,13-14H,2-4,8H2,1H3.
What are the key properties of 3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 235.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 112649442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).