N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine

C27H31NO3 — CID 20804768

IUPACN-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
SMILESCOC1C(OCCc2ccccc2)c2cc(NCc3ccccc3)ccc2OC1(C)C
InChIInChI=1S/C27H31NO3/c1-27(2)26(29-3)25(30-17-16-20-10-6-4-7-11-20)23-18-22(14-15-24(23)31-27)28-19-21-12-8-5-9-13-21/h4-15,18,25-26,28H,16-17,19H2,1-3H3
InChIKeyBKBWJNFKRNZUPJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.79
Rot. Bonds8

About N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine

N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (PubChem CID 20804768) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound NameN-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
PubChem CID20804768
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC NameN-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
SMILESCOC1C(OCCc2ccccc2)c2cc(NCc3ccccc3)ccc2OC1(C)C
InChIInChI=1S/C27H31NO3/c1-27(2)26(29-3)25(30-17-16-20-10-6-4-7-11-20)23-18-22(14-15-24(23)31-27)28-19-21-12-8-5-9-13-21/h4-15,18,25-26,28H,16-17,19H2,1-3H3
InChIKeyBKBWJNFKRNZUPJ-UHFFFAOYSA-N
XLogP5.79
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.79
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

N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725
3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20803778
[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804530
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804696
3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20803733
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281
N-ethyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804831
4-ethoxy-3-methoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804283
N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804779
4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804326
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine?
The IUPAC name of N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (CID 20804768) is N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.
What is the SMILES notation for N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine?
The canonical SMILES for N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is COC1C(OCCc2ccccc2)c2cc(NCc3ccccc3)ccc2OC1(C)C.
What is the InChIKey of N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine?
The InChIKey is BKBWJNFKRNZUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-27(2)26(29-3)25(30-17-16-20-10-6-4-7-11-20)23-18-22(14-15-24(23)31-27)28-19-21-12-8-5-9-13-21/h4-15,18,25-26,28H,16-17,19H2,1-3H3.
What are the key properties of N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine?
N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine has a molecular weight of 417.55 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).