2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol

C13H18ClN3O3 — CID 106621289

IUPAC2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1N(CCO)CC1CCCN1
InChIInChI=1S/C13H18ClN3O3/c14-10-3-4-12(13(8-10)17(19)20)16(6-7-18)9-11-2-1-5-15-11/h3-4,8,11,15,18H,1-2,5-7,9H2
InChIKeyDUSBTNNOJWWYTR-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.80
Rot. Bonds6

About 2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol

2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol (PubChem CID 106621289) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol
PubChem CID106621289
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1N(CCO)CC1CCCN1
InChIInChI=1S/C13H18ClN3O3/c14-10-3-4-12(13(8-10)17(19)20)16(6-7-18)9-11-2-1-5-15-11/h3-4,8,11,15,18H,1-2,5-7,9H2
InChIKeyDUSBTNNOJWWYTR-UHFFFAOYSA-N
XLogP1.80
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620616
2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106621301
3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106621481
3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide
CID 106621377
2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619709
2-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106621325
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
5-methoxy-2-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619608
2-[(6-chloropyridazin-3-yl)-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106621253
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280
2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
CID 102677159

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol?
The IUPAC name of 2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol (CID 106621289) is 2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol?
The canonical SMILES for 2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol is O=[N+]([O-])c1cc(Cl)ccc1N(CCO)CC1CCCN1.
What is the InChIKey of 2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol?
The InChIKey is DUSBTNNOJWWYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c14-10-3-4-12(13(8-10)17(19)20)16(6-7-18)9-11-2-1-5-15-11/h3-4,8,11,15,18H,1-2,5-7,9H2.
What are the key properties of 2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol?
2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol has a molecular weight of 299.76 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol is sourced from PubChem (CID 106621289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).