4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine

C21H26FNO3 — CID 20804326

IUPAC4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
SMILESCCOC1c2cc(NCc3cccc(F)c3)ccc2OC(C)(C)C1OC
InChIInChI=1S/C21H26FNO3/c1-5-25-19-17-12-16(23-13-14-7-6-8-15(22)11-14)9-10-18(17)26-21(2,3)20(19)24-4/h6-12,19-20,23H,5,13H2,1-4H3
InChIKeyLNIVNEZEILWOTP-UHFFFAOYSA-N
MW359.44 g/mol
LogP4.70
Rot. Bonds6

About 4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine

4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20804326) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is 4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
PubChem CID20804326
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
SMILESCCOC1c2cc(NCc3cccc(F)c3)ccc2OC(C)(C)C1OC
InChIInChI=1S/C21H26FNO3/c1-5-25-19-17-12-16(23-13-14-7-6-8-15(22)11-14)9-10-18(17)26-21(2,3)20(19)24-4/h6-12,19-20,23H,5,13H2,1-4H3
InChIKeyLNIVNEZEILWOTP-UHFFFAOYSA-N
XLogP4.70
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.70
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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Related Compounds

N-[(3-fluorophenyl)methyl]-3,4-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804679
4-ethoxy-3-[(3-fluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804270
3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803482
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281
N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine
CID 20804693
4-ethoxy-3-methoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804283
4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 20803637
N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804768
4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 20803646
N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804807
N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804802
3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803480

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The IUPAC name of 4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20804326) is 4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The canonical SMILES for 4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine is CCOC1c2cc(NCc3cccc(F)c3)ccc2OC(C)(C)C1OC.
What is the InChIKey of 4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The InChIKey is LNIVNEZEILWOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-5-25-19-17-12-16(23-13-14-7-6-8-15(22)11-14)9-10-18(17)26-21(2,3)20(19)24-4/h6-12,19-20,23H,5,13H2,1-4H3.
What are the key properties of 4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine?
4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 359.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).