[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine

C12H16BrN3O2 — CID 103351362

IUPAC[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1Cc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16BrN3O2/c13-10-4-9(5-12(6-10)16(17)18)8-15-3-1-2-11(15)7-14/h4-6,11H,1-3,7-8,14H2
InChIKeyQUAPGORFJFNZPI-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.28
Rot. Bonds4

About [1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine

[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine (PubChem CID 103351362) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is [1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
PubChem CID103351362
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1Cc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16BrN3O2/c13-10-4-9(5-12(6-10)16(17)18)8-15-3-1-2-11(15)7-14/h4-6,11H,1-3,7-8,14H2
InChIKeyQUAPGORFJFNZPI-UHFFFAOYSA-N
XLogP2.28
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.28
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

[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103351293
[1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine
CID 103351318
1-[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
CID 103351301
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-2-yl]methanamine
CID 115741520
[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926955
[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113335455
[1-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
[1-[(3-bromophenyl)methyl]piperidin-2-yl]methanamine
CID 43187044
1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 103351352
[1-[(5-bromo-3-pyridinyl)methyl]piperidin-2-yl]methanamine
CID 115741342
1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 81145471
[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916181

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine (CID 103351362) is [1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine is NCC1CCCN1Cc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of [1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine?
The InChIKey is QUAPGORFJFNZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-10-4-9(5-12(6-10)16(17)18)8-15-3-1-2-11(15)7-14/h4-6,11H,1-3,7-8,14H2.
What are the key properties of [1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine?
[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine has a molecular weight of 314.18 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 103351362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).