N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine

C14H21N3O3 — CID 63299916

IUPACN-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESCCN(Cc1ccc(OC)c([N+](=O)[O-])c1)C1CCNC1
InChIInChI=1S/C14H21N3O3/c1-3-16(12-6-7-15-9-12)10-11-4-5-14(20-2)13(8-11)17(18)19/h4-5,8,12,15H,3,6-7,9-10H2,1-2H3
InChIKeyDCAHLAGMOPECNG-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.79
Rot. Bonds6

About N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine

N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine (PubChem CID 63299916) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
PubChem CID63299916
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESCCN(Cc1ccc(OC)c([N+](=O)[O-])c1)C1CCNC1
InChIInChI=1S/C14H21N3O3/c1-3-16(12-6-7-15-9-12)10-11-4-5-14(20-2)13(8-11)17(18)19/h4-5,8,12,15H,3,6-7,9-10H2,1-2H3
InChIKeyDCAHLAGMOPECNG-UHFFFAOYSA-N
XLogP1.79
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.79
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

N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
5-[[ethyl(pyrrolidin-3-yl)amino]methyl]-2-methoxyphenol
CID 55204949
4-[[ethyl(pyrrolidin-3-yl)amino]methyl]-2-methoxyphenol
CID 55204759
methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
CID 120839464
5-[[ethyl(piperidin-3-yl)amino]methyl]-2-methoxybenzonitrile
CID 65341307
methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
CID 120842355
N-[(2-methoxy-5-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63304118
3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795948
N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 107260461
1-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]-4-methoxyphenyl]ethanone
CID 63299582
N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844783
N-[(3-ethyl-4-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 115118917

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine (CID 63299916) is N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine is CCN(Cc1ccc(OC)c([N+](=O)[O-])c1)C1CCNC1.
What is the InChIKey of N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine?
The InChIKey is DCAHLAGMOPECNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-16(12-6-7-15-9-12)10-11-4-5-14(20-2)13(8-11)17(18)19/h4-5,8,12,15H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine?
N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine has a molecular weight of 279.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 63299916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).