1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride

C20H26ClN3O4 — CID 120909144

IUPAC1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
SMILESCOc1cc(CN2CC(C)C(N)C2)ccc1OCc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-14-10-22(12-18(14)21)11-16-5-8-19(20(9-16)26-2)27-13-15-3-6-17(7-4-15)23(24)25;/h3-9,14,18H,10-13,21H2,1-2H3;1H
InChIKeyOZQQWGWHTJHMQW-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.38
Rot. Bonds7

About 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride

1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride (PubChem CID 120909144) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
PubChem CID120909144
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
SMILESCOc1cc(CN2CC(C)C(N)C2)ccc1OCc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-14-10-22(12-18(14)21)11-16-5-8-19(20(9-16)26-2)27-13-15-3-6-17(7-4-15)23(24)25;/h3-9,14,18H,10-13,21H2,1-2H3;1H
InChIKeyOZQQWGWHTJHMQW-UHFFFAOYSA-N
XLogP3.38
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.38
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'}

Analyze 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909204
1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781865
5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120909606
N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4279477
4-[3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]propyl]morpholine
CID 170869301
1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909878
2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 120909628
4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120908981
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1150334
4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 120909313
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
(1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine
CID 66510504

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride (CID 120909144) is 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride is COc1cc(CN2CC(C)C(N)C2)ccc1OCc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The InChIKey is OZQQWGWHTJHMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.ClH/c1-14-10-22(12-18(14)21)11-16-5-8-19(20(9-16)26-2)27-13-15-3-6-17(7-4-15)23(24)25;/h3-9,14,18H,10-13,21H2,1-2H3;1H.
What are the key properties of 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120909144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).