(2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride

C15H20Cl2N2O2 — CID 86739749

IUPAC(2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride
SMILESC[C@H]1O[C@H]2C=CC(C#N)=CC2=C(NCCCCl)C1(C)O.Cl
InChIInChI=1S/C15H19ClN2O2.ClH/c1-10-15(2,19)14(18-7-3-6-16)12-8-11(9-17)4-5-13(12)20-10;/h4-5,8,10,13,18-19H,3,6-7H2,1-2H3;1H/t10-,13+,15?;/m1./s1
InChIKeyLVLJEZFKEHQGSO-HHTVQANXSA-N
MW331.24 g/mol
LogP2.44
Rot. Bonds4

About (2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride

(2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride (PubChem CID 86739749) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is (2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride
PubChem CID86739749
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name(2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride
SMILESC[C@H]1O[C@H]2C=CC(C#N)=CC2=C(NCCCCl)C1(C)O.Cl
InChIInChI=1S/C15H19ClN2O2.ClH/c1-10-15(2,19)14(18-7-3-6-16)12-8-11(9-17)4-5-13(12)20-10;/h4-5,8,10,13,18-19H,3,6-7H2,1-2H3;1H/t10-,13+,15?;/m1./s1
InChIKeyLVLJEZFKEHQGSO-HHTVQANXSA-N
XLogP2.44
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride?
The IUPAC name of (2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride (CID 86739749) is (2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride.
What is the SMILES notation for (2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride?
The canonical SMILES for (2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride is C[C@H]1O[C@H]2C=CC(C#N)=CC2=C(NCCCCl)C1(C)O.Cl.
What is the InChIKey of (2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride?
The InChIKey is LVLJEZFKEHQGSO-HHTVQANXSA-N. The full InChI is InChI=1S/C15H19ClN2O2.ClH/c1-10-15(2,19)14(18-7-3-6-16)12-8-11(9-17)4-5-13(12)20-10;/h4-5,8,10,13,18-19H,3,6-7H2,1-2H3;1H/t10-,13+,15?;/m1./s1.
What are the key properties of (2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride?
(2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride has a molecular weight of 331.24 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8aS)-4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,8a-dihydrochromene-6-carbonitrile;hydrochloride is sourced from PubChem (CID 86739749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).