(2S)-4-(4-chloro-3-iodophenyl)butan-2-amine

C10H13ClIN — CID 130700348

IUPAC(2S)-4-(4-chloro-3-iodophenyl)butan-2-amine
SMILESC[C@H](N)CCc1ccc(Cl)c(I)c1
InChIInChI=1S/C10H13ClIN/c1-7(13)2-3-8-4-5-9(11)10(12)6-8/h4-7H,2-3,13H2,1H3/t7-/m0/s1
InChIKeyRVCMIHBCRATEIF-ZETCQYMHSA-N
MW309.58 g/mol
LogP3.22
Rot. Bonds3

About (2S)-4-(4-chloro-3-iodophenyl)butan-2-amine

(2S)-4-(4-chloro-3-iodophenyl)butan-2-amine (PubChem CID 130700348) has the molecular formula C10H13ClIN and a molecular weight of 309.58 g/mol. Its IUPAC name is (2S)-4-(4-chloro-3-iodophenyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-4-(4-chloro-3-iodophenyl)butan-2-amine
PubChem CID130700348
Molecular FormulaC10H13ClIN
Molecular Weight309.58 g/mol
Exact Mass308.98
IUPAC Name(2S)-4-(4-chloro-3-iodophenyl)butan-2-amine
SMILESC[C@H](N)CCc1ccc(Cl)c(I)c1
InChIInChI=1S/C10H13ClIN/c1-7(13)2-3-8-4-5-9(11)10(12)6-8/h4-7H,2-3,13H2,1H3/t7-/m0/s1
InChIKeyRVCMIHBCRATEIF-ZETCQYMHSA-N
XLogP3.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chloro-3-iodophenyl)butan-2-amine?
The IUPAC name of (2S)-4-(4-chloro-3-iodophenyl)butan-2-amine (CID 130700348) is (2S)-4-(4-chloro-3-iodophenyl)butan-2-amine.
What is the SMILES notation for (2S)-4-(4-chloro-3-iodophenyl)butan-2-amine?
The canonical SMILES for (2S)-4-(4-chloro-3-iodophenyl)butan-2-amine is C[C@H](N)CCc1ccc(Cl)c(I)c1.
What is the InChIKey of (2S)-4-(4-chloro-3-iodophenyl)butan-2-amine?
The InChIKey is RVCMIHBCRATEIF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13ClIN/c1-7(13)2-3-8-4-5-9(11)10(12)6-8/h4-7H,2-3,13H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-4-(4-chloro-3-iodophenyl)butan-2-amine?
(2S)-4-(4-chloro-3-iodophenyl)butan-2-amine has a molecular weight of 309.58 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chloro-3-iodophenyl)butan-2-amine is sourced from PubChem (CID 130700348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).