naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine

C29H25NO2 — CID 174487733

IUPACnaphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
SMILESNC1CCCc2c1ccc1c2ccc2ccccc21.O=C(O)c1ccc2ccccc2c1
InChIInChI=1S/C18H17N.C11H8O2/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,4-5,8-11,18H,3,6-7,19H2;1-7H,(H,12,13)
InChIKeyKKPHIEDSKZCOHN-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.87
Rot. Bonds1

About naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine

naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine (PubChem CID 174487733) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine.

Molecular Properties

Compound Namenaphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
PubChem CID174487733
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Namenaphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
SMILESNC1CCCc2c1ccc1c2ccc2ccccc21.O=C(O)c1ccc2ccccc2c1
InChIInChI=1S/C18H17N.C11H8O2/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,4-5,8-11,18H,3,6-7,19H2;1-7H,(H,12,13)
InChIKeyKKPHIEDSKZCOHN-UHFFFAOYSA-N
XLogP6.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine?
The IUPAC name of naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine (CID 174487733) is naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine.
What is the SMILES notation for naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine?
The canonical SMILES for naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine is NC1CCCc2c1ccc1c2ccc2ccccc21.O=C(O)c1ccc2ccccc2c1.
What is the InChIKey of naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine?
The InChIKey is KKPHIEDSKZCOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.C11H8O2/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,4-5,8-11,18H,3,6-7,19H2;1-7H,(H,12,13).
What are the key properties of naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine?
naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine has a molecular weight of 419.52 g/mol, XLogP of 6.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine is sourced from PubChem (CID 174487733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).