[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride

C13H20ClN3O2 — CID 119926955

IUPAC[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O2.ClH/c14-10-13-2-1-8-15(13)9-7-11-3-5-12(6-4-11)16(17)18;/h3-6,13H,1-2,7-10,14H2;1H
InChIKeyQNVPBTFSHKUJSF-UHFFFAOYSA-N
MW285.77 g/mol
LogP1.98
Rot. Bonds5

About [1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride

[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride (PubChem CID 119926955) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is [1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
PubChem CID119926955
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O2.ClH/c14-10-13-2-1-8-15(13)9-7-11-3-5-12(6-4-11)16(17)18;/h3-6,13H,1-2,7-10,14H2;1H
InChIKeyQNVPBTFSHKUJSF-UHFFFAOYSA-N
XLogP1.98
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 51.98
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-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
CID 119909999
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 103351362
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
(4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 96549114
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47070656
1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
CID 48939342
(2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59154581
[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103351293

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride (CID 119926955) is [1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride is Cl.NCC1CCCN1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride?
The InChIKey is QNVPBTFSHKUJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c14-10-13-2-1-8-15(13)9-7-11-3-5-12(6-4-11)16(17)18;/h3-6,13H,1-2,7-10,14H2;1H.
What are the key properties of [1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride?
[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 119926955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).