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

C28H32ClNO3 — CID 20803480

IUPAC3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
SMILESCCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OCc1cccc(Cl)c1
InChIInChI=1S/C28H32ClNO3/c1-5-31-26-24-16-23(30-17-20-11-9-19(2)10-12-20)13-14-25(24)33-28(3,4)27(26)32-18-21-7-6-8-22(29)15-21/h6-16,26-27,30H,5,17-18H2,1-4H3
InChIKeyHEIVUCWBZFPUGU-UHFFFAOYSA-N
MW466.02 g/mol
LogP7.09
Rot. Bonds8

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

3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine (PubChem CID 20803480) has the molecular formula C28H32ClNO3 and a molecular weight of 466.02 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
PubChem CID20803480
Molecular FormulaC28H32ClNO3
Molecular Weight466.02 g/mol
Exact Mass465.21
IUPAC Name3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
SMILESCCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OCc1cccc(Cl)c1
InChIInChI=1S/C28H32ClNO3/c1-5-31-26-24-16-23(30-17-20-11-9-19(2)10-12-20)13-14-25(24)33-28(3,4)27(26)32-18-21-7-6-8-22(29)15-21/h6-16,26-27,30H,5,17-18H2,1-4H3
InChIKeyHEIVUCWBZFPUGU-UHFFFAOYSA-N
XLogP7.09
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.02
LogP ≤ 57.09
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

3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803493
3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803482
N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804740
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281
4-ethoxy-3-[(3-fluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804270
3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803945
2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803910
N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725
2,2-dimethyl-3-[(2-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803914
4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804192
(3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 11984586
3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803476

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?
The IUPAC name of 3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine (CID 20803480) is 3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?
The canonical SMILES for 3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine is CCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?
The InChIKey is HEIVUCWBZFPUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO3/c1-5-31-26-24-16-23(30-17-20-11-9-19(2)10-12-20)13-14-25(24)33-28(3,4)27(26)32-18-21-7-6-8-22(29)15-21/h6-16,26-27,30H,5,17-18H2,1-4H3.
What are the key properties of 3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine?
3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine has a molecular weight of 466.02 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).