N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline

C15H23N3O3 — CID 63669921

IUPACN-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NCC2CCN(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-3-8-21-15-9-13(4-5-14(15)18(19)20)16-10-12-6-7-17(2)11-12/h4-5,9,12,16H,3,6-8,10-11H2,1-2H3
InChIKeyDTHBFCAPMYOFOG-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.75
Rot. Bonds7

About N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline

N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline (PubChem CID 63669921) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline.

Molecular Properties

Compound NameN-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
PubChem CID63669921
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NCC2CCN(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-3-8-21-15-9-13(4-5-14(15)18(19)20)16-10-12-6-7-17(2)11-12/h4-5,9,12,16H,3,6-8,10-11H2,1-2H3
InChIKeyDTHBFCAPMYOFOG-UHFFFAOYSA-N
XLogP2.75
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.75
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

5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
CID 133430516
3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79083323
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
N-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetamide
CID 63670428
N-(4-nitro-3-propoxyphenyl)azetidin-3-amine
CID 66186786
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone
CID 100759288

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline?
The IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline (CID 63669921) is N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline.
What is the SMILES notation for N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline?
The canonical SMILES for N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline is CCCOc1cc(NCC2CCN(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline?
The InChIKey is DTHBFCAPMYOFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-8-21-15-9-13(4-5-14(15)18(19)20)16-10-12-6-7-17(2)11-12/h4-5,9,12,16H,3,6-8,10-11H2,1-2H3.
What are the key properties of N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline?
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline has a molecular weight of 293.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline is sourced from PubChem (CID 63669921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).