N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine

C28H33NO3 — CID 20804760

IUPACN-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
SMILESCC(C)OC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OCc1ccccc1
InChIInChI=1S/C28H33NO3/c1-20(2)31-26-24-17-23(29-18-21-11-7-5-8-12-21)15-16-25(24)32-28(3,4)27(26)30-19-22-13-9-6-10-14-22/h5-17,20,26-27,29H,18-19H2,1-4H3
InChIKeyGLJYLCNOJASJTM-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.52
Rot. Bonds8

About N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine

N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine (PubChem CID 20804760) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound NameN-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
PubChem CID20804760
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC NameN-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
SMILESCC(C)OC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OCc1ccccc1
InChIInChI=1S/C28H33NO3/c1-20(2)31-26-24-17-23(29-18-21-11-7-5-8-12-21)15-16-25(24)32-28(3,4)27(26)30-19-22-13-9-6-10-14-22/h5-17,20,26-27,29H,18-19H2,1-4H3
InChIKeyGLJYLCNOJASJTM-UHFFFAOYSA-N
XLogP6.52
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?
The IUPAC name of N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine (CID 20804760) is N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine is CC(C)OC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OCc1ccccc1.
What is the InChIKey of N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?
The InChIKey is GLJYLCNOJASJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-20(2)31-26-24-17-23(29-18-21-11-7-5-8-12-21)15-16-25(24)32-28(3,4)27(26)30-19-22-13-9-6-10-14-22/h5-17,20,26-27,29H,18-19H2,1-4H3.
What are the key properties of N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?
N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine has a molecular weight of 431.58 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).