1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine

C12H17N3O3 — CID 90893966

IUPAC1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESCOc1cc([N+](=O)[O-])ccc1CN1CCC(N)C1
InChIInChI=1S/C12H17N3O3/c1-18-12-6-11(15(16)17)3-2-9(12)7-14-5-4-10(13)8-14/h2-3,6,10H,4-5,7-8,13H2,1H3
InChIKeyKWHWRGCYXRZIAQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.14
Rot. Bonds4

About 1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine

1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine (PubChem CID 90893966) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
PubChem CID90893966
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESCOc1cc([N+](=O)[O-])ccc1CN1CCC(N)C1
InChIInChI=1S/C12H17N3O3/c1-18-12-6-11(15(16)17)3-2-9(12)7-14-5-4-10(13)8-14/h2-3,6,10H,4-5,7-8,13H2,1H3
InChIKeyKWHWRGCYXRZIAQ-UHFFFAOYSA-N
XLogP1.14
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.14
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

(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 119933867
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 72950986
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910203
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387
(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 115302519
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine
CID 87801734

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of 1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine (CID 90893966) is 1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine is COc1cc([N+](=O)[O-])ccc1CN1CCC(N)C1.
What is the InChIKey of 1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine?
The InChIKey is KWHWRGCYXRZIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-12-6-11(15(16)17)3-2-9(12)7-14-5-4-10(13)8-14/h2-3,6,10H,4-5,7-8,13H2,1H3.
What are the key properties of 1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine?
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine has a molecular weight of 251.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 90893966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).