2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol

C12H17BrN4O3 — CID 106621301

IUPAC2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol
SMILESO=[N+]([O-])c1cc(Br)cnc1N(CCO)CC1CCCN1
InChIInChI=1S/C12H17BrN4O3/c13-9-6-11(17(19)20)12(15-7-9)16(4-5-18)8-10-2-1-3-14-10/h6-7,10,14,18H,1-5,8H2
InChIKeyXVQVCAHXNIKTPW-UHFFFAOYSA-N
MW345.20 g/mol
LogP1.30
Rot. Bonds6

About 2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol

2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol (PubChem CID 106621301) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol
PubChem CID106621301
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol
SMILESO=[N+]([O-])c1cc(Br)cnc1N(CCO)CC1CCCN1
InChIInChI=1S/C12H17BrN4O3/c13-9-6-11(17(19)20)12(15-7-9)16(4-5-18)8-10-2-1-3-14-10/h6-7,10,14,18H,1-5,8H2
InChIKeyXVQVCAHXNIKTPW-UHFFFAOYSA-N
XLogP1.30
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 62542196
2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol
CID 106621289
N-ethyl-5-methyl-3-nitro-N-(piperidin-2-ylmethyl)pyridin-2-amine
CID 106641900
2-[(3,5-difluoro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106621171
5-bromo-3-methyl-N-(piperidin-2-ylmethyl)-N-propylpyridin-2-amine
CID 106642340
N-(cyclopropylmethyl)-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620104
3-nitro-N-(piperidin-2-ylmethyl)-N-propylpyridin-2-amine
CID 106642480
3,5-dibromo-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620585
1-ethyl-3-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]pyrazin-2-one
CID 106621403
5-bromo-N-ethyl-3-nitro-N-piperidin-3-ylpyridin-2-amine
CID 63638104
3-chloro-2-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]pyridine-4-carbonitrile
CID 107061419
2-[(5-bromo-3-pyridinyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606967

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol?
The IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol (CID 106621301) is 2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol.
What is the SMILES notation for 2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol?
The canonical SMILES for 2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol is O=[N+]([O-])c1cc(Br)cnc1N(CCO)CC1CCCN1.
What is the InChIKey of 2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol?
The InChIKey is XVQVCAHXNIKTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c13-9-6-11(17(19)20)12(15-7-9)16(4-5-18)8-10-2-1-3-14-10/h6-7,10,14,18H,1-5,8H2.
What are the key properties of 2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol?
2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol has a molecular weight of 345.20 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-nitro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol is sourced from PubChem (CID 106621301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).