N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline

C13H15IN2 — CID 66413670

IUPACN-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline
SMILESCCn1cccc1CNc1ccccc1I
InChIInChI=1S/C13H15IN2/c1-2-16-9-5-6-11(16)10-15-13-8-4-3-7-12(13)14/h3-9,15H,2,10H2,1H3
InChIKeyDTGYBOYJBGSPRJ-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.72
Rot. Bonds4

About N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline

N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline (PubChem CID 66413670) has the molecular formula C13H15IN2 and a molecular weight of 326.18 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline
PubChem CID66413670
Molecular FormulaC13H15IN2
Molecular Weight326.18 g/mol
Exact Mass326.03
IUPAC NameN-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline
SMILESCCn1cccc1CNc1ccccc1I
InChIInChI=1S/C13H15IN2/c1-2-16-9-5-6-11(16)10-15-13-8-4-3-7-12(13)14/h3-9,15H,2,10H2,1H3
InChIKeyDTGYBOYJBGSPRJ-UHFFFAOYSA-N
XLogP3.72
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline?
The IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline (CID 66413670) is N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline.
What is the SMILES notation for N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline?
The canonical SMILES for N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline is CCn1cccc1CNc1ccccc1I.
What is the InChIKey of N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline?
The InChIKey is DTGYBOYJBGSPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2/c1-2-16-9-5-6-11(16)10-15-13-8-4-3-7-12(13)14/h3-9,15H,2,10H2,1H3.
What are the key properties of N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline?
N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline has a molecular weight of 326.18 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-2-yl)methyl]-2-iodoaniline is sourced from PubChem (CID 66413670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).