3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline

C14H20ClN3O2 — CID 104839087

IUPAC3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
SMILESCCN1CCCC1CN(C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O2/c1-3-17-9-5-6-11(17)10-16(2)13-8-4-7-12(15)14(13)18(19)20/h4,7-8,11H,3,5-6,9-10H2,1-2H3
InChIKeyRXDKIPBKOQIFGZ-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.17
Rot. Bonds5

About 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline

3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline (PubChem CID 104839087) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
PubChem CID104839087
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
SMILESCCN1CCCC1CN(C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O2/c1-3-17-9-5-6-11(17)10-16(2)13-8-4-7-12(15)14(13)18(19)20/h4,7-8,11H,3,5-6,9-10H2,1-2H3
InChIKeyRXDKIPBKOQIFGZ-UHFFFAOYSA-N
XLogP3.17
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(aminomethyl)-3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79303489
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 104835688
3-chloro-2-(ethylaminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79310972
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile
CID 79314436
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde
CID 79309983
1-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 115994648
3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 104839073
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline
CID 62084070
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 79478979
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
(1S)-1-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanol
CID 79319401
2-(2-aminoethyl)-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 114861930

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline (CID 104839087) is 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline is CCN1CCCC1CN(C)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline?
The InChIKey is RXDKIPBKOQIFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-3-17-9-5-6-11(17)10-16(2)13-8-4-7-12(15)14(13)18(19)20/h4,7-8,11H,3,5-6,9-10H2,1-2H3.
What are the key properties of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline?
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline has a molecular weight of 297.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 104839087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).