trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride

C15H15Cl2N3 — CID 160936629

IUPACtrans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride
SMILESCl.Cl.[C-]#[N+]c1ccc(-c2ccc([C@H]3C[C@@H]3N)cn2)cc1
InChIInChI=1S/C15H13N3.2ClH/c1-17-12-5-2-10(3-6-12)15-7-4-11(9-18-15)13-8-14(13)16;;/h2-7,9,13-14H,8,16H2;2*1H/t13-,14+;;/m1../s1
InChIKeyWGRIQYBIRUAANH-BQFBZIMZSA-N
MW308.21 g/mol
LogP3.96
Rot. Bonds2

About trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride

trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride (PubChem CID 160936629) has the molecular formula C15H15Cl2N3 and a molecular weight of 308.21 g/mol. Its IUPAC name is trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride
PubChem CID160936629
Molecular FormulaC15H15Cl2N3
Molecular Weight308.21 g/mol
Exact Mass307.06
IUPAC Nametrans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride
SMILESCl.Cl.[C-]#[N+]c1ccc(-c2ccc([C@H]3C[C@@H]3N)cn2)cc1
InChIInChI=1S/C15H13N3.2ClH/c1-17-12-5-2-10(3-6-12)15-7-4-11(9-18-15)13-8-14(13)16;;/h2-7,9,13-14H,8,16H2;2*1H/t13-,14+;;/m1../s1
InChIKeyWGRIQYBIRUAANH-BQFBZIMZSA-N
XLogP3.96
TPSA43.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride?
The IUPAC name of trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride (CID 160936629) is trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride.
What is the SMILES notation for trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride?
The canonical SMILES for trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride is Cl.Cl.[C-]#[N+]c1ccc(-c2ccc([C@H]3C[C@@H]3N)cn2)cc1.
What is the InChIKey of trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride?
The InChIKey is WGRIQYBIRUAANH-BQFBZIMZSA-N. The full InChI is InChI=1S/C15H13N3.2ClH/c1-17-12-5-2-10(3-6-12)15-7-4-11(9-18-15)13-8-14(13)16;;/h2-7,9,13-14H,8,16H2;2*1H/t13-,14+;;/m1../s1.
What are the key properties of trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride?
trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride has a molecular weight of 308.21 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[6-(4-isocyanophenyl)-3-pyridinyl]cyclopropan-1-amine;dihydrochloride is sourced from PubChem (CID 160936629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).