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

C24H29NO3 — CID 20804262

IUPAC4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
SMILESC#CCOC1C(OCC)c2cc(NCc3ccccc3C)ccc2OC1(C)C
InChIInChI=1S/C24H29NO3/c1-6-14-27-23-22(26-7-2)20-15-19(12-13-21(20)28-24(23,4)5)25-16-18-11-9-8-10-17(18)3/h1,8-13,15,22-23,25H,7,14,16H2,2-5H3
InChIKeyHCNNJSSADSAUGW-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.87
Rot. Bonds7

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

4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine (PubChem CID 20804262) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
PubChem CID20804262
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
SMILESC#CCOC1C(OCC)c2cc(NCc3ccccc3C)ccc2OC1(C)C
InChIInChI=1S/C24H29NO3/c1-6-14-27-23-22(26-7-2)20-15-19(12-13-21(20)28-24(23,4)5)25-16-18-11-9-8-10-17(18)3/h1,8-13,15,22-23,25H,7,14,16H2,2-5H3
InChIKeyHCNNJSSADSAUGW-UHFFFAOYSA-N
XLogP4.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.87
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803439
2,2-dimethyl-3-[(2-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803914
4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
CID 20804187
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
CID 20804706
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803450
3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20803733
N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804807
N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804827
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281
4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 20803617
[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570
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-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of 4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine (CID 20804262) is 4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for 4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine is C#CCOC1C(OCC)c2cc(NCc3ccccc3C)ccc2OC1(C)C.
What is the InChIKey of 4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine?
The InChIKey is HCNNJSSADSAUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-6-14-27-23-22(26-7-2)20-15-19(12-13-21(20)28-24(23,4)5)25-16-18-11-9-8-10-17(18)3/h1,8-13,15,22-23,25H,7,14,16H2,2-5H3.
What are the key properties of 4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine?
4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine has a molecular weight of 379.50 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).