(3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine

C12H14ClIN2 — CID 121450541

IUPAC(3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine
SMILESCC1N=C(Nc2ccc(I)cc2Cl)C[C@@H]1C
InChIInChI=1S/C12H14ClIN2/c1-7-5-12(15-8(7)2)16-11-4-3-9(14)6-10(11)13/h3-4,6-8H,5H2,1-2H3,(H,15,16)/t7-,8?/m0/s1
InChIKeyREEBVNDMLSDLPD-JAMMHHFISA-N
MW348.62 g/mol
LogP4.18
Rot. Bonds1

About (3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine

(3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 121450541) has the molecular formula C12H14ClIN2 and a molecular weight of 348.62 g/mol. Its IUPAC name is (3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound Name(3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID121450541
Molecular FormulaC12H14ClIN2
Molecular Weight348.62 g/mol
Exact Mass347.99
IUPAC Name(3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine
SMILESCC1N=C(Nc2ccc(I)cc2Cl)C[C@@H]1C
InChIInChI=1S/C12H14ClIN2/c1-7-5-12(15-8(7)2)16-11-4-3-9(14)6-10(11)13/h3-4,6-8H,5H2,1-2H3,(H,15,16)/t7-,8?/m0/s1
InChIKeyREEBVNDMLSDLPD-JAMMHHFISA-N
XLogP4.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 54.18
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 (3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of (3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine (CID 121450541) is (3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for (3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for (3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine is CC1N=C(Nc2ccc(I)cc2Cl)C[C@@H]1C.
What is the InChIKey of (3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is REEBVNDMLSDLPD-JAMMHHFISA-N. The full InChI is InChI=1S/C12H14ClIN2/c1-7-5-12(15-8(7)2)16-11-4-3-9(14)6-10(11)13/h3-4,6-8H,5H2,1-2H3,(H,15,16)/t7-,8?/m0/s1.
What are the key properties of (3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine?
(3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 348.62 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-chloro-4-iodophenyl)-2,3-dimethyl-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 121450541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).