N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride

C12H18ClN3O2 — CID 119905707

IUPACN-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCNC1CCN(Cc2ccccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-13-11-6-7-14(9-11)8-10-4-2-3-5-12(10)15(16)17;/h2-5,11,13H,6-9H2,1H3;1H
InChIKeyBJPNWVSWSOXEPR-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.81
Rot. Bonds4

About N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride

N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 119905707) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID119905707
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC NameN-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCNC1CCN(Cc2ccccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-13-11-6-7-14(9-11)8-10-4-2-3-5-12(10)15(16)17;/h2-5,11,13H,6-9H2,1H3;1H
InChIKeyBJPNWVSWSOXEPR-UHFFFAOYSA-N
XLogP1.81
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.81
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

(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63847912
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 107348405
3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
CID 114500416
N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
CID 62369278
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride (CID 119905707) is N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride is CNC1CCN(Cc2ccccc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is BJPNWVSWSOXEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.ClH/c1-13-11-6-7-14(9-11)8-10-4-2-3-5-12(10)15(16)17;/h2-5,11,13H,6-9H2,1H3;1H.
What are the key properties of N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 271.75 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119905707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).