[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine

C20H25N3O3 — CID 120759953

IUPAC[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCCOc1ccc([N+](=O)[O-])cc1CN1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H25N3O3/c1-2-26-20-9-8-18(23(24)25)10-16(20)12-22-13-17(11-21)19(14-22)15-6-4-3-5-7-15/h3-10,17,19H,2,11-14,21H2,1H3/t17-,19+/m1/s1
InChIKeyKQOQJYMQTHJOSN-MJGOQNOKSA-N
MW355.44 g/mol
LogP3.17
Rot. Bonds7

About [(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120759953) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120759953
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCCOc1ccc([N+](=O)[O-])cc1CN1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H25N3O3/c1-2-26-20-9-8-18(23(24)25)10-16(20)12-22-13-17(11-21)19(14-22)15-6-4-3-5-7-15/h3-10,17,19H,2,11-14,21H2,1H3/t17-,19+/m1/s1
InChIKeyKQOQJYMQTHJOSN-MJGOQNOKSA-N
XLogP3.17
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.17
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,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 120743709
(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760519
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120758538
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 120758311
[(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769358
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
[(3R,4R)-1-[2-(4-nitrophenyl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760160
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 120744194
[(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769619
[(3R,4R)-4-phenyl-1-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 120769592
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine (CID 120759953) is [(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine is CCOc1ccc([N+](=O)[O-])cc1CN1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is KQOQJYMQTHJOSN-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-26-20-9-8-18(23(24)25)10-16(20)12-22-13-17(11-21)19(14-22)15-6-4-3-5-7-15/h3-10,17,19H,2,11-14,21H2,1H3/t17-,19+/m1/s1.
What are the key properties of [(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 355.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120759953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).