2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline

C14H21N3O2 — CID 79541268

IUPAC2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
SMILESCc1c(NC(C)CC2CCCN2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10(9-12-5-4-8-15-12)16-13-6-3-7-14(11(13)2)17(18)19/h3,6-7,10,12,15-16H,4-5,8-9H2,1-2H3
InChIKeyUJNFGIJIQLBXJY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.85
Rot. Bonds5

About 2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline

2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline (PubChem CID 79541268) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
PubChem CID79541268
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
SMILESCc1c(NC(C)CC2CCCN2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10(9-12-5-4-8-15-12)16-13-6-3-7-14(11(13)2)17(18)19/h3,6-7,10,12,15-16H,4-5,8-9H2,1-2H3
InChIKeyUJNFGIJIQLBXJY-UHFFFAOYSA-N
XLogP2.85
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.85
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-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539824
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 103114742
3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol
CID 79541053
4-bromo-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79538410
4-fluoro-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79535891
5-chloro-2-methyl-4-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 104667858
2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540045
2-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540004
2,6-dimethyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol
CID 79541859
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
2-propoxy-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540145
N-[1-(azepan-2-yl)propan-2-yl]naphthalen-1-amine
CID 79540649

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The IUPAC name of 2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline (CID 79541268) is 2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline.
What is the SMILES notation for 2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The canonical SMILES for 2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline is Cc1c(NC(C)CC2CCCN2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The InChIKey is UJNFGIJIQLBXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(9-12-5-4-8-15-12)16-13-6-3-7-14(11(13)2)17(18)19/h3,6-7,10,12,15-16H,4-5,8-9H2,1-2H3.
What are the key properties of 2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline has a molecular weight of 263.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline is sourced from PubChem (CID 79541268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).