N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine

C25H35NO3 — CID 20804807

IUPACN-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
SMILESCCCCCOC1C(OCC)c2cc(NCc3ccccc3)ccc2OC1(C)C
InChIInChI=1S/C25H35NO3/c1-5-7-11-16-28-24-23(27-6-2)21-17-20(14-15-22(21)29-25(24,3)4)26-18-19-12-9-8-10-13-19/h8-10,12-15,17,23-24,26H,5-7,11,16,18H2,1-4H3
InChIKeyVHXFVYXJMYKJAI-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.12
Rot. Bonds10

About N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine

N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine (PubChem CID 20804807) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound NameN-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
PubChem CID20804807
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC NameN-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
SMILESCCCCCOC1C(OCC)c2cc(NCc3ccccc3)ccc2OC1(C)C
InChIInChI=1S/C25H35NO3/c1-5-7-11-16-28-24-23(27-6-2)21-17-20(14-15-22(21)29-25(24,3)4)26-18-19-12-9-8-10-13-19/h8-10,12-15,17,23-24,26H,5-7,11,16,18H2,1-4H3
InChIKeyVHXFVYXJMYKJAI-UHFFFAOYSA-N
XLogP6.12
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.12
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804696
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804215
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803698
4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804192
N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804802
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
CID 20804212
N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804768
N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804779
4-ethoxy-3-[(3-fluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804270
[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine (CID 20804807) is N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine is CCCCCOC1C(OCC)c2cc(NCc3ccccc3)ccc2OC1(C)C.
What is the InChIKey of N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine?
The InChIKey is VHXFVYXJMYKJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-5-7-11-16-28-24-23(27-6-2)21-17-20(14-15-22(21)29-25(24,3)4)26-18-19-12-9-8-10-13-19/h8-10,12-15,17,23-24,26H,5-7,11,16,18H2,1-4H3.
What are the key properties of N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine?
N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine has a molecular weight of 397.56 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).