N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline

C13H18IN3O2 — CID 66095324

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
SMILESCCN1CCC(CNc2ccc([N+](=O)[O-])cc2I)C1
InChIInChI=1S/C13H18IN3O2/c1-2-16-6-5-10(9-16)8-15-13-4-3-11(17(18)19)7-12(13)14/h3-4,7,10,15H,2,5-6,8-9H2,1H3
InChIKeyQHILTLOWJNUXIP-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.95
Rot. Bonds5

About N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline

N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline (PubChem CID 66095324) has the molecular formula C13H18IN3O2 and a molecular weight of 375.21 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
PubChem CID66095324
Molecular FormulaC13H18IN3O2
Molecular Weight375.21 g/mol
Exact Mass375.04
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
SMILESCCN1CCC(CNc2ccc([N+](=O)[O-])cc2I)C1
InChIInChI=1S/C13H18IN3O2/c1-2-16-6-5-10(9-16)8-15-13-4-3-11(17(18)19)7-12(13)14/h3-4,7,10,15H,2,5-6,8-9H2,1H3
InChIKeyQHILTLOWJNUXIP-UHFFFAOYSA-N
XLogP2.95
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
CID 83103928
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79884179
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80898853
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507744
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-nitropyridin-3-amine
CID 113224848
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile
CID 114016803
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 63737968

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline (CID 66095324) is N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline is CCN1CCC(CNc2ccc([N+](=O)[O-])cc2I)C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline?
The InChIKey is QHILTLOWJNUXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O2/c1-2-16-6-5-10(9-16)8-15-13-4-3-11(17(18)19)7-12(13)14/h3-4,7,10,15H,2,5-6,8-9H2,1H3.
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline?
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline has a molecular weight of 375.21 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline is sourced from PubChem (CID 66095324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).