3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline

C13H18ClN3O2 — CID 104835688

IUPAC3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline
SMILESCCN1CCCC1CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O2/c1-2-16-8-4-5-10(16)9-15-12-7-3-6-11(14)13(12)17(18)19/h3,6-7,10,15H,2,4-5,8-9H2,1H3
InChIKeyKQRPRULVKFLNMA-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.14
Rot. Bonds5

About 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline

3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline (PubChem CID 104835688) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline
PubChem CID104835688
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline
SMILESCCN1CCCC1CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O2/c1-2-16-8-4-5-10(16)9-15-12-7-3-6-11(14)13(12)17(18)19/h3,6-7,10,15H,2,4-5,8-9H2,1H3
InChIKeyKQRPRULVKFLNMA-UHFFFAOYSA-N
XLogP3.14
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.14
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'}

Analyze 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline
CID 62084070
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
CID 104839087
2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 104836005
2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
CID 43115512
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017077
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
CID 43081483
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881994
3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106127905
2-(2,6-dichlorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94003929
N-ethyl-2-[(1-ethylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 43454407
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 113459378
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80778168

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline (CID 104835688) is 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline is CCN1CCCC1CNc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline?
The InChIKey is KQRPRULVKFLNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-2-16-8-4-5-10(16)9-15-12-7-3-6-11(14)13(12)17(18)19/h3,6-7,10,15H,2,4-5,8-9H2,1H3.
What are the key properties of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline?
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline has a molecular weight of 283.76 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 104835688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).