trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride

C16H16ClN3O — CID 162331004

IUPACtrans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride
SMILESCl.[C-]#[N+]c1cc(OC)cc(-c2ccc([C@H]3C[C@@H]3N)cn2)c1
InChIInChI=1S/C16H15N3O.ClH/c1-18-12-5-11(6-13(7-12)20-2)16-4-3-10(9-19-16)14-8-15(14)17;/h3-7,9,14-15H,8,17H2,2H3;1H/t14-,15+;/m1./s1
InChIKeyHWCBWJIRIILJNT-LIOBNPLQSA-N
MW301.78 g/mol
LogP3.54
Rot. Bonds3

About trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride

trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride (PubChem CID 162331004) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride
PubChem CID162331004
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Nametrans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride
SMILESCl.[C-]#[N+]c1cc(OC)cc(-c2ccc([C@H]3C[C@@H]3N)cn2)c1
InChIInChI=1S/C16H15N3O.ClH/c1-18-12-5-11(6-13(7-12)20-2)16-4-3-10(9-19-16)14-8-15(14)17;/h3-7,9,14-15H,8,17H2,2H3;1H/t14-,15+;/m1./s1
InChIKeyHWCBWJIRIILJNT-LIOBNPLQSA-N
XLogP3.54
TPSA52.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride?
The IUPAC name of trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride (CID 162331004) is trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride.
What is the SMILES notation for trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride?
The canonical SMILES for trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride is Cl.[C-]#[N+]c1cc(OC)cc(-c2ccc([C@H]3C[C@@H]3N)cn2)c1.
What is the InChIKey of trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride?
The InChIKey is HWCBWJIRIILJNT-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H15N3O.ClH/c1-18-12-5-11(6-13(7-12)20-2)16-4-3-10(9-19-16)14-8-15(14)17;/h3-7,9,14-15H,8,17H2,2H3;1H/t14-,15+;/m1./s1.
What are the key properties of trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride?
trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride has a molecular weight of 301.78 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[6-(3-isocyano-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride is sourced from PubChem (CID 162331004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).