[3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride

C15H22ClN3O2 — CID 120781054

IUPAC[3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(C/C=C/c2ccccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C15H21N3O2.ClH/c1-15(11-16)8-10-17(12-15)9-4-6-13-5-2-3-7-14(13)18(19)20;/h2-7H,8-12,16H2,1H3;1H/b6-4+;
InChIKeyMTJINVLTHVNWBM-CVDVRWGVSA-N
MW311.81 g/mol
LogP2.70
Rot. Bonds5

About [3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride

[3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120781054) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is [3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120781054
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name[3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(C/C=C/c2ccccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C15H21N3O2.ClH/c1-15(11-16)8-10-17(12-15)9-4-6-13-5-2-3-7-14(13)18(19)20;/h2-7H,8-12,16H2,1H3;1H/b6-4+;
InChIKeyMTJINVLTHVNWBM-CVDVRWGVSA-N
XLogP2.70
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.70
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

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
CID 75514792
1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol
CID 2845971
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 120772304
[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771340
1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 1376392
[3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778285
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
CID 15736812
(2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine
CID 757332
2-methyl-2-[2-(2-nitrophenyl)ethenyl]-1,3-dioxolane
CID 67020081
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 120781054) is [3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(C/C=C/c2ccccc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of [3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is MTJINVLTHVNWBM-CVDVRWGVSA-N. The full InChI is InChI=1S/C15H21N3O2.ClH/c1-15(11-16)8-10-17(12-15)9-4-6-13-5-2-3-7-14(13)18(19)20;/h2-7H,8-12,16H2,1H3;1H/b6-4+;.
What are the key properties of [3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120781054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).