4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline

C12H17IN2 — CID 66094979

IUPAC4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline
SMILESCCC1CCCN1c1ccc(N)cc1I
InChIInChI=1S/C12H17IN2/c1-2-10-4-3-7-15(10)12-6-5-9(14)8-11(12)13/h5-6,8,10H,2-4,7,14H2,1H3
InChIKeyBSVIJVJISUOBLU-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.25
Rot. Bonds2

About 4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline

4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline (PubChem CID 66094979) has the molecular formula C12H17IN2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline.

Molecular Properties

Compound Name4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline
PubChem CID66094979
Molecular FormulaC12H17IN2
Molecular Weight316.19 g/mol
Exact Mass316.04
IUPAC Name4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline
SMILESCCC1CCCN1c1ccc(N)cc1I
InChIInChI=1S/C12H17IN2/c1-2-10-4-3-7-15(10)12-6-5-9(14)8-11(12)13/h5-6,8,10H,2-4,7,14H2,1H3
InChIKeyBSVIJVJISUOBLU-UHFFFAOYSA-N
XLogP3.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-amino-2-iodophenyl)pyrrolidin-2-yl]methanol
CID 66093339
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline
CID 114086195
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136
4-(2-ethylpyrrolidin-1-yl)aniline
CID 60973731
[1-(4-amino-2-methylphenyl)pyrrolidin-2-yl]methanol
CID 61410897
2-(2-ethylazepan-1-yl)-4,5-difluoroaniline
CID 112751845
2-[2-(2-ethylpyrrolidin-1-yl)phenyl]ethanamine
CID 63784557
(1R)-1-[2-(2-ethylpyrrolidin-1-yl)phenyl]propan-1-amine
CID 103958582
3-amino-N-ethyl-4-(2-ethylpyrrolidin-1-yl)benzamide
CID 83000265
(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
CID 104690209
4-amino-3-(2-ethylazepan-1-yl)benzoic acid
CID 113441876
(1R)-1-[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63368240

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline?
The IUPAC name of 4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline (CID 66094979) is 4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline.
What is the SMILES notation for 4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline?
The canonical SMILES for 4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline is CCC1CCCN1c1ccc(N)cc1I.
What is the InChIKey of 4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline?
The InChIKey is BSVIJVJISUOBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2/c1-2-10-4-3-7-15(10)12-6-5-9(14)8-11(12)13/h5-6,8,10H,2-4,7,14H2,1H3.
What are the key properties of 4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline?
4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline has a molecular weight of 316.19 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline is sourced from PubChem (CID 66094979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).