2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol

C20H26N2O4 — CID 143093990

IUPAC2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol
SMILESCc1c([N+](=O)[O-])ccc2c1OC(C)(C)C(O)C2.NCCc1ccccc1
InChIInChI=1S/C12H15NO4.C8H11N/c1-7-9(13(15)16)5-4-8-6-10(14)12(2,3)17-11(7)8;9-7-6-8-4-2-1-3-5-8/h4-5,10,14H,6H2,1-3H3;1-5H,6-7,9H2
InChIKeyCULDELWQXBPOPY-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.17
Rot. Bonds3

About 2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol

2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol (PubChem CID 143093990) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol
PubChem CID143093990
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol
SMILESCc1c([N+](=O)[O-])ccc2c1OC(C)(C)C(O)C2.NCCc1ccccc1
InChIInChI=1S/C12H15NO4.C8H11N/c1-7-9(13(15)16)5-4-8-6-10(14)12(2,3)17-11(7)8;9-7-6-8-4-2-1-3-5-8/h4-5,10,14H,6H2,1-3H3;1-5H,6-7,9H2
InChIKeyCULDELWQXBPOPY-UHFFFAOYSA-N
XLogP3.17
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of 2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol (CID 143093990) is 2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for 2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for 2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol is Cc1c([N+](=O)[O-])ccc2c1OC(C)(C)C(O)C2.NCCc1ccccc1.
What is the InChIKey of 2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is CULDELWQXBPOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C8H11N/c1-7-9(13(15)16)5-4-8-6-10(14)12(2,3)17-11(7)8;9-7-6-8-4-2-1-3-5-8/h4-5,10,14H,6H2,1-3H3;1-5H,6-7,9H2.
What are the key properties of 2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol?
2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 358.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethanamine;2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 143093990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).