(1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine

C10H14BrN3 — CID 131122759

IUPAC(1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine
SMILESN[C@@H](c1ccnc(Br)c1)[C@@H](N)C1CC1
InChIInChI=1S/C10H14BrN3/c11-8-5-7(3-4-14-8)10(13)9(12)6-1-2-6/h3-6,9-10H,1-2,12-13H2/t9-,10-/m0/s1
InChIKeyMLLHUWRECRDPKC-UWVGGRQHSA-N
MW256.15 g/mol
LogP1.58
Rot. Bonds3

About (1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine

(1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine (PubChem CID 131122759) has the molecular formula C10H14BrN3 and a molecular weight of 256.15 g/mol. Its IUPAC name is (1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine
PubChem CID131122759
Molecular FormulaC10H14BrN3
Molecular Weight256.15 g/mol
Exact Mass255.04
IUPAC Name(1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine
SMILESN[C@@H](c1ccnc(Br)c1)[C@@H](N)C1CC1
InChIInChI=1S/C10H14BrN3/c11-8-5-7(3-4-14-8)10(13)9(12)6-1-2-6/h3-6,9-10H,1-2,12-13H2/t9-,10-/m0/s1
InChIKeyMLLHUWRECRDPKC-UWVGGRQHSA-N
XLogP1.58
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine?
The IUPAC name of (1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine (CID 131122759) is (1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine?
The canonical SMILES for (1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine is N[C@@H](c1ccnc(Br)c1)[C@@H](N)C1CC1.
What is the InChIKey of (1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine?
The InChIKey is MLLHUWRECRDPKC-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H14BrN3/c11-8-5-7(3-4-14-8)10(13)9(12)6-1-2-6/h3-6,9-10H,1-2,12-13H2/t9-,10-/m0/s1.
What are the key properties of (1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine?
(1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine has a molecular weight of 256.15 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(2-bromo-4-pyridinyl)-2-cyclopropylethane-1,2-diamine is sourced from PubChem (CID 131122759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).