(2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine

C21H27N3O4 — CID 52539640

IUPAC(2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine
SMILESCOc1cc(CNC[C@@H](c2ccccc2)N2CCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O4/c1-27-20-12-17(18(24(25)26)13-21(20)28-2)14-22-15-19(23-10-6-7-11-23)16-8-4-3-5-9-16/h3-5,8-9,12-13,19,22H,6-7,10-11,14-15H2,1-2H3/t19-/m0/s1
InChIKeyIAPONCHHDBZGNP-IBGZPJMESA-N
MW385.46 g/mol
LogP3.54
Rot. Bonds9

About (2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine

(2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine (PubChem CID 52539640) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name(2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine
PubChem CID52539640
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine
SMILESCOc1cc(CNC[C@@H](c2ccccc2)N2CCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O4/c1-27-20-12-17(18(24(25)26)13-21(20)28-2)14-22-15-19(23-10-6-7-11-23)16-8-4-3-5-9-16/h3-5,8-9,12-13,19,22H,6-7,10-11,14-15H2,1-2H3/t19-/m0/s1
InChIKeyIAPONCHHDBZGNP-IBGZPJMESA-N
XLogP3.54
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60590059
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
2-(3,4-dimethoxyphenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51179547
2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 119106640
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
CID 42387340
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
CID 43005744
4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845
N-ethyl-2-phenyl-2-pyrrolidin-1-ylethanamine
CID 43180882
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-nitrophenyl)acetamide
CID 18161642

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine?
The IUPAC name of (2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine (CID 52539640) is (2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for (2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for (2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine is COc1cc(CNC[C@@H](c2ccccc2)N2CCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine?
The InChIKey is IAPONCHHDBZGNP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O4/c1-27-20-12-17(18(24(25)26)13-21(20)28-2)14-22-15-19(23-10-6-7-11-23)16-8-4-3-5-9-16/h3-5,8-9,12-13,19,22H,6-7,10-11,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine?
(2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine has a molecular weight of 385.46 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 52539640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).