4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine

C30H41NO3 — CID 20803617

IUPAC4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
SMILESC=CCOC1C(OCCC2CCCCC2)c2cc(NCc3ccccc3C)ccc2OC1(C)C
InChIInChI=1S/C30H41NO3/c1-5-18-33-29-28(32-19-17-23-12-7-6-8-13-23)26-20-25(15-16-27(26)34-30(29,3)4)31-21-24-14-10-9-11-22(24)2/h5,9-11,14-16,20,23,28-29,31H,1,6-8,12-13,17-19,21H2,2-4H3
InChIKeyXNQYTAYCVOHMGI-UHFFFAOYSA-N
MW463.66 g/mol
LogP7.38
Rot. Bonds10

About 4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine

4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine (PubChem CID 20803617) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is 4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
PubChem CID20803617
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
SMILESC=CCOC1C(OCCC2CCCCC2)c2cc(NCc3ccccc3C)ccc2OC1(C)C
InChIInChI=1S/C30H41NO3/c1-5-18-33-29-28(32-19-17-23-12-7-6-8-13-23)26-20-25(15-16-27(26)34-30(29,3)4)31-21-24-14-10-9-11-22(24)2/h5,9-11,14-16,20,23,28-29,31H,1,6-8,12-13,17-19,21H2,2-4H3
InChIKeyXNQYTAYCVOHMGI-UHFFFAOYSA-N
XLogP7.38
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of 4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine (CID 20803617) is 4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for 4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine is C=CCOC1C(OCCC2CCCCC2)c2cc(NCc3ccccc3C)ccc2OC1(C)C.
What is the InChIKey of 4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
The InChIKey is XNQYTAYCVOHMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO3/c1-5-18-33-29-28(32-19-17-23-12-7-6-8-13-23)26-20-25(15-16-27(26)34-30(29,3)4)31-21-24-14-10-9-11-22(24)2/h5,9-11,14-16,20,23,28-29,31H,1,6-8,12-13,17-19,21H2,2-4H3.
What are the key properties of 4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine has a molecular weight of 463.66 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).