4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine

C22H29NO3 — CID 91508008

IUPAC4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine
SMILESCCOCCC(N)C[C@H]1CCc2ccc(OCc3ccccc3)cc2O1
InChIInChI=1S/C22H29NO3/c1-2-24-13-12-19(23)14-21-11-9-18-8-10-20(15-22(18)26-21)25-16-17-6-4-3-5-7-17/h3-8,10,15,19,21H,2,9,11-14,16,23H2,1H3/t19?,21-/m1/s1
InChIKeyQWFSGNHSLPCSRO-VGAJERRHSA-N
MW355.48 g/mol
LogP4.10
Rot. Bonds9

About 4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine

4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine (PubChem CID 91508008) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine.

Molecular Properties

Compound Name4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine
PubChem CID91508008
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine
SMILESCCOCCC(N)C[C@H]1CCc2ccc(OCc3ccccc3)cc2O1
InChIInChI=1S/C22H29NO3/c1-2-24-13-12-19(23)14-21-11-9-18-8-10-20(15-22(18)26-21)25-16-17-6-4-3-5-7-17/h3-8,10,15,19,21H,2,9,11-14,16,23H2,1H3/t19?,21-/m1/s1
InChIKeyQWFSGNHSLPCSRO-VGAJERRHSA-N
XLogP4.10
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-amine
CID 173250848
2-(ethoxymethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 67216701
3-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]pentan-1-amine
CID 70052978
2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 10568614
N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine
CID 70035446
7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol
CID 159424302
7-ethoxy-2-(4-ethoxy-2-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 139828260
2-(2-ethoxy-4-methoxyphenyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 139828383
3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine
CID 10113997
N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride
CID 158865969
ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 163392783
(2R)-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 142956928

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine?
The IUPAC name of 4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine (CID 91508008) is 4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine.
What is the SMILES notation for 4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine?
The canonical SMILES for 4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine is CCOCCC(N)C[C@H]1CCc2ccc(OCc3ccccc3)cc2O1.
What is the InChIKey of 4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine?
The InChIKey is QWFSGNHSLPCSRO-VGAJERRHSA-N. The full InChI is InChI=1S/C22H29NO3/c1-2-24-13-12-19(23)14-21-11-9-18-8-10-20(15-22(18)26-21)25-16-17-6-4-3-5-7-17/h3-8,10,15,19,21H,2,9,11-14,16,23H2,1H3/t19?,21-/m1/s1.
What are the key properties of 4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine?
4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine has a molecular weight of 355.48 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine is sourced from PubChem (CID 91508008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).