4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline

C12H16ClIN2 — CID 107912088

IUPAC4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESClc1ccc(NCCN2CCCC2)c(I)c1
InChIInChI=1S/C12H16ClIN2/c13-10-3-4-12(11(14)9-10)15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8H2
InChIKeyDZUNWKIHQMODHQ-UHFFFAOYSA-N
MW350.63 g/mol
LogP3.45
Rot. Bonds4

About 4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline

4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 107912088) has the molecular formula C12H16ClIN2 and a molecular weight of 350.63 g/mol. Its IUPAC name is 4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID107912088
Molecular FormulaC12H16ClIN2
Molecular Weight350.63 g/mol
Exact Mass350.00
IUPAC Name4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESClc1ccc(NCCN2CCCC2)c(I)c1
InChIInChI=1S/C12H16ClIN2/c13-10-3-4-12(11(14)9-10)15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8H2
InChIKeyDZUNWKIHQMODHQ-UHFFFAOYSA-N
XLogP3.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 107634893
2,4-dichloro-N-(2-piperidin-1-ylethyl)aniline
CID 54806085
4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide
CID 63092143
2-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573332
4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889283
N-butyl-4-chloro-2-iodoaniline
CID 107632190
4-chloro-2-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 60679405
3-(4-chloro-2-iodoanilino)propanenitrile
CID 107635283
2-fluoro-5-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911386
4-chloro-N-decyl-2-iodoaniline
CID 107635321
3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
CID 104834468

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline (CID 107912088) is 4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline is Clc1ccc(NCCN2CCCC2)c(I)c1.
What is the InChIKey of 4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is DZUNWKIHQMODHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClIN2/c13-10-3-4-12(11(14)9-10)15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8H2.
What are the key properties of 4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline?
4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 350.63 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 107912088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).