N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine

C22H27NO3 — CID 11451044

IUPACN,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
SMILESC=CCOC1C(OCc2ccccc2)c2cc(NC)ccc2OC1(C)C
InChIInChI=1S/C22H27NO3/c1-5-13-24-21-20(25-15-16-9-7-6-8-10-16)18-14-17(23-4)11-12-19(18)26-22(21,2)3/h5-12,14,20-21,23H,1,13,15H2,2-4H3
InChIKeyJJIRVLOMTBYGSZ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.73
Rot. Bonds7

About N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine

N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine (PubChem CID 11451044) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound NameN,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
PubChem CID11451044
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC NameN,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
SMILESC=CCOC1C(OCc2ccccc2)c2cc(NC)ccc2OC1(C)C
InChIInChI=1S/C22H27NO3/c1-5-13-24-21-20(25-15-16-9-7-6-8-10-16)18-14-17(23-4)11-12-19(18)26-22(21,2)3/h5-12,14,20-21,23H,1,13,15H2,2-4H3
InChIKeyJJIRVLOMTBYGSZ-UHFFFAOYSA-N
XLogP4.73
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.73
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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Related Compounds

(3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 11984586
[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20803921
N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804779
4-ethoxy-3-[(4-fluorophenyl)methoxy]-N,2,2-trimethyl-3,4-dihydrochromen-6-amine
CID 20804275
3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803945
4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 20803646
3-[(4-fluorophenyl)methoxy]-4-methoxy-N,2,2-trimethyl-3,4-dihydrochromen-6-amine
CID 20803605
4-butoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 20803637
N-ethyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20803731
N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804760
3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804067
2,2-dimethyl-3-[(2-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803914

Frequently Asked Questions

What is the IUPAC name of N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine (CID 11451044) is N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine is C=CCOC1C(OCc2ccccc2)c2cc(NC)ccc2OC1(C)C.
What is the InChIKey of N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
The InChIKey is JJIRVLOMTBYGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-13-24-21-20(25-15-16-9-7-6-8-10-16)18-14-17(23-4)11-12-19(18)26-22(21,2)3/h5-12,14,20-21,23H,1,13,15H2,2-4H3.
What are the key properties of N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine has a molecular weight of 353.46 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 11451044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).