[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine

C12H16ClN3O2 — CID 113335455

IUPAC[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16ClN3O2/c13-11-4-3-9(6-12(11)16(17)18)8-15-5-1-2-10(15)7-14/h3-4,6,10H,1-2,5,7-8,14H2
InChIKeyICVIYHUZCRBPSG-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.17
Rot. Bonds4

About [1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine

[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine (PubChem CID 113335455) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is [1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
PubChem CID113335455
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16ClN3O2/c13-11-4-3-9(6-12(11)16(17)18)8-15-5-1-2-10(15)7-14/h3-4,6,10H,1-2,5,7-8,14H2
InChIKeyICVIYHUZCRBPSG-UHFFFAOYSA-N
XLogP2.17
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.17
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-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634418
3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910957
[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 115311652
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
[(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 90478034
[1-[(4-bromo-3-chlorophenyl)methyl]piperidin-2-yl]methanamine
CID 114077036
[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 103351362
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine (CID 113335455) is [1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine is NCC1CCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine?
The InChIKey is ICVIYHUZCRBPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-11-4-3-9(6-12(11)16(17)18)8-15-5-1-2-10(15)7-14/h3-4,6,10H,1-2,5,7-8,14H2.
What are the key properties of [1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine?
[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine has a molecular weight of 269.73 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 113335455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).