4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile

C15H19ClN2O2 — CID 70482894

IUPAC4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile
SMILESCC1Oc2ccc(C#N)cc2C(NCCCCl)C1(C)O
InChIInChI=1S/C15H19ClN2O2/c1-10-15(2,19)14(18-7-3-6-16)12-8-11(9-17)4-5-13(12)20-10/h4-5,8,10,14,18-19H,3,6-7H2,1-2H3
InChIKeyMBZBUMPQSAOIGV-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.35
Rot. Bonds4

About 4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile

4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile (PubChem CID 70482894) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile
PubChem CID70482894
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile
SMILESCC1Oc2ccc(C#N)cc2C(NCCCCl)C1(C)O
InChIInChI=1S/C15H19ClN2O2/c1-10-15(2,19)14(18-7-3-6-16)12-8-11(9-17)4-5-13(12)20-10/h4-5,8,10,14,18-19H,3,6-7H2,1-2H3
InChIKeyMBZBUMPQSAOIGV-UHFFFAOYSA-N
XLogP2.35
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.35
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 4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile (CID 70482894) is 4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile is CC1Oc2ccc(C#N)cc2C(NCCCCl)C1(C)O.
What is the InChIKey of 4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile?
The InChIKey is MBZBUMPQSAOIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-10-15(2,19)14(18-7-3-6-16)12-8-11(9-17)4-5-13(12)20-10/h4-5,8,10,14,18-19H,3,6-7H2,1-2H3.
What are the key properties of 4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile?
4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile has a molecular weight of 294.78 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylamino)-3-hydroxy-2,3-dimethyl-2,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 70482894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).