1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine

C15H19N3O3 — CID 66406687

IUPAC1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cccc1CC(C)N
InChIInChI=1S/C15H19N3O3/c1-11(16)8-13-4-3-7-17(13)10-12-9-14(18(19)20)5-6-15(12)21-2/h3-7,9,11H,8,10,16H2,1-2H3
InChIKeyJGMWLIRGZNIRIN-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.34
Rot. Bonds6

About 1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine

1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine (PubChem CID 66406687) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine.

Molecular Properties

Compound Name1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine
PubChem CID66406687
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cccc1CC(C)N
InChIInChI=1S/C15H19N3O3/c1-11(16)8-13-4-3-7-17(13)10-12-9-14(18(19)20)5-6-15(12)21-2/h3-7,9,11H,8,10,16H2,1-2H3
InChIKeyJGMWLIRGZNIRIN-UHFFFAOYSA-N
XLogP2.34
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66219193
1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione
CID 60734739
1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde
CID 55048656
1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 66403858
1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
CID 91621448
1-[(2-methoxyphenyl)methyl]-5-nitroindole
CID 116619235
2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406053
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246
[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916181

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine?
The IUPAC name of 1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine (CID 66406687) is 1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine.
What is the SMILES notation for 1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine?
The canonical SMILES for 1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine is COc1ccc([N+](=O)[O-])cc1Cn1cccc1CC(C)N.
What is the InChIKey of 1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine?
The InChIKey is JGMWLIRGZNIRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11(16)8-13-4-3-7-17(13)10-12-9-14(18(19)20)5-6-15(12)21-2/h3-7,9,11H,8,10,16H2,1-2H3.
What are the key properties of 1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine?
1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine is sourced from PubChem (CID 66406687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).