2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine

C37H37NO3 — CID 20803910

IUPAC2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine
SMILESCc1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2ccc4ccccc4c2)C(C)(C)O3)cc1
InChIInChI=1S/C37H37NO3/c1-26-13-15-27(16-14-26)23-38-32-19-20-34-33(22-32)35(39-24-28-9-5-4-6-10-28)36(37(2,3)41-34)40-25-29-17-18-30-11-7-8-12-31(30)21-29/h4-22,35-36,38H,23-25H2,1-3H3
InChIKeyAISHBPSMSPVZQZ-UHFFFAOYSA-N
MW543.71 g/mol
LogP8.77
Rot. Bonds9

About 2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine

2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine (PubChem CID 20803910) has the molecular formula C37H37NO3 and a molecular weight of 543.71 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine
PubChem CID20803910
Molecular FormulaC37H37NO3
Molecular Weight543.71 g/mol
Exact Mass543.28
IUPAC Name2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine
SMILESCc1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2ccc4ccccc4c2)C(C)(C)O3)cc1
InChIInChI=1S/C37H37NO3/c1-26-13-15-27(16-14-26)23-38-32-19-20-34-33(22-32)35(39-24-28-9-5-4-6-10-28)36(37(2,3)41-34)40-25-29-17-18-30-11-7-8-12-31(30)21-29/h4-22,35-36,38H,23-25H2,1-3H3
InChIKeyAISHBPSMSPVZQZ-UHFFFAOYSA-N
XLogP8.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 58.77
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 2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of 2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine (CID 20803910) is 2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for 2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine is Cc1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2ccc4ccccc4c2)C(C)(C)O3)cc1.
What is the InChIKey of 2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The InChIKey is AISHBPSMSPVZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO3/c1-26-13-15-27(16-14-26)23-38-32-19-20-34-33(22-32)35(39-24-28-9-5-4-6-10-28)36(37(2,3)41-34)40-25-29-17-18-30-11-7-8-12-31(30)21-29/h4-22,35-36,38H,23-25H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine has a molecular weight of 543.71 g/mol, XLogP of 8.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).