2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline

C12H16ClN3O2 — CID 63622331

IUPAC2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCC2CCNC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O2/c13-11-7-10(16(17)18)1-2-12(11)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2
InChIKeyBJJZMDFPKCURSW-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.66
Rot. Bonds5

About 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline

2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline (PubChem CID 63622331) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
PubChem CID63622331
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCC2CCNC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O2/c13-11-7-10(16(17)18)1-2-12(11)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2
InChIKeyBJJZMDFPKCURSW-UHFFFAOYSA-N
XLogP2.66
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.66
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

2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156
2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 66095966
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977121
2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624350
2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119535731
2-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248421
2-chloro-4-(2-fluoropropan-2-yl)-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115054202
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
N-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822
5-nitro-N-(2-pyrrolidin-3-ylethyl)pyrimidin-2-amine
CID 63622520
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
2-methyl-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624159

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline?
The IUPAC name of 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline (CID 63622331) is 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline.
What is the SMILES notation for 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline?
The canonical SMILES for 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline is O=[N+]([O-])c1ccc(NCCC2CCNC2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline?
The InChIKey is BJJZMDFPKCURSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-11-7-10(16(17)18)1-2-12(11)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2.
What are the key properties of 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline?
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline has a molecular weight of 269.73 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline is sourced from PubChem (CID 63622331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).