(3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride

C10H13BrClIN2 — CID 170357511

IUPAC(3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CCN(c2ccc(I)c(Br)c2)C1
InChIInChI=1S/C10H12BrIN2.ClH/c11-9-5-8(1-2-10(9)12)14-4-3-7(13)6-14;/h1-2,5,7H,3-4,6,13H2;1H/t7-;/m0./s1
InChIKeyYMDVYLTWIOHRQV-FJXQXJEOSA-N
MW403.49 g/mol
LogP3.01
Rot. Bonds1

About (3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride

(3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride (PubChem CID 170357511) has the molecular formula C10H13BrClIN2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride
PubChem CID170357511
Molecular FormulaC10H13BrClIN2
Molecular Weight403.49 g/mol
Exact Mass401.90
IUPAC Name(3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CCN(c2ccc(I)c(Br)c2)C1
InChIInChI=1S/C10H12BrIN2.ClH/c11-9-5-8(1-2-10(9)12)14-4-3-7(13)6-14;/h1-2,5,7H,3-4,6,13H2;1H/t7-;/m0./s1
InChIKeyYMDVYLTWIOHRQV-FJXQXJEOSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.01
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)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride (CID 170357511) is (3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride is Cl.N[C@H]1CCN(c2ccc(I)c(Br)c2)C1.
What is the InChIKey of (3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is YMDVYLTWIOHRQV-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H12BrIN2.ClH/c11-9-5-8(1-2-10(9)12)14-4-3-7(13)6-14;/h1-2,5,7H,3-4,6,13H2;1H/t7-;/m0./s1.
What are the key properties of (3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride?
(3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 403.49 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 170357511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).