2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid

C19H27NO6 — CID 21479414

IUPAC2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCC1CCCCC1)CC2
InChIInChI=1S/C17H25NO2.C2H2O4/c19-15-8-6-14-7-9-16(20-17(14)10-15)12-18-11-13-4-2-1-3-5-13;3-1(4)2(5)6/h6,8,10,13,16,18-19H,1-5,7,9,11-12H2;(H,3,4)(H,5,6)
InChIKeyCDKQJLWOQIGAQP-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.41
Rot. Bonds4

About 2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid

2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid (PubChem CID 21479414) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid.

Molecular Properties

Compound Name2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
PubChem CID21479414
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCC1CCCCC1)CC2
InChIInChI=1S/C17H25NO2.C2H2O4/c19-15-8-6-14-7-9-16(20-17(14)10-15)12-18-11-13-4-2-1-3-5-13;3-1(4)2(5)6/h6,8,10,13,16,18-19H,1-5,7,9,11-12H2;(H,3,4)(H,5,6)
InChIKeyCDKQJLWOQIGAQP-UHFFFAOYSA-N
XLogP2.41
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The IUPAC name of 2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid (CID 21479414) is 2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid.
What is the SMILES notation for 2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The canonical SMILES for 2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid is O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCC1CCCCC1)CC2.
What is the InChIKey of 2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The InChIKey is CDKQJLWOQIGAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.C2H2O4/c19-15-8-6-14-7-9-16(20-17(14)10-15)12-18-11-13-4-2-1-3-5-13;3-1(4)2(5)6/h6,8,10,13,16,18-19H,1-5,7,9,11-12H2;(H,3,4)(H,5,6).
What are the key properties of 2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid has a molecular weight of 365.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid is sourced from PubChem (CID 21479414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).