5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline

C13H18ClN3O2 — CID 106619287

IUPAC5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCN(CC1CCCN1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O2/c1-2-16(9-11-4-3-7-15-11)13-8-10(14)5-6-12(13)17(18)19/h5-6,8,11,15H,2-4,7,9H2,1H3
InChIKeyONUYSSPGFQPHHE-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.83
Rot. Bonds5

About 5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline

5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 106619287) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID106619287
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCN(CC1CCCN1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O2/c1-2-16(9-11-4-3-7-15-11)13-8-10(14)5-6-12(13)17(18)19/h5-6,8,11,15H,2-4,7,9H2,1H3
InChIKeyONUYSSPGFQPHHE-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol
CID 106621289
5-methoxy-2-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619608
4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641602
N-ethyl-3-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641710
6-N-ethyl-3-nitro-6-N-(piperidin-2-ylmethyl)pyridine-2,6-diamine
CID 106641902
2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619709
2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide
CID 106619376
5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619071
4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620616
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
N-ethyl-3-methoxy-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641581
N-ethyl-5-methyl-3-nitro-N-(piperidin-2-ylmethyl)pyridin-2-amine
CID 106641900

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline (CID 106619287) is 5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline is CCN(CC1CCCN1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is ONUYSSPGFQPHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-2-16(9-11-4-3-7-15-11)13-8-10(14)5-6-12(13)17(18)19/h5-6,8,11,15H,2-4,7,9H2,1H3.
What are the key properties of 5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 283.76 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 106619287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).