4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine

C28H41NO4 — CID 20804215

IUPAC4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
SMILESCCCCCOC1C(OCCCC)c2cc(NCc3ccc(OC)cc3)ccc2OC1(C)C
InChIInChI=1S/C28H41NO4/c1-6-8-10-18-32-27-26(31-17-9-7-2)24-19-22(13-16-25(24)33-28(27,3)4)29-20-21-11-14-23(30-5)15-12-21/h11-16,19,26-27,29H,6-10,17-18,20H2,1-5H3
InChIKeySAGHWWNSLQUOJR-UHFFFAOYSA-N
MW455.64 g/mol
LogP6.91
Rot. Bonds13

About 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine

4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine (PubChem CID 20804215) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
PubChem CID20804215
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
SMILESCCCCCOC1C(OCCCC)c2cc(NCc3ccc(OC)cc3)ccc2OC1(C)C
InChIInChI=1S/C28H41NO4/c1-6-8-10-18-32-27-26(31-17-9-7-2)24-19-22(13-16-25(24)33-28(27,3)4)29-20-21-11-14-23(30-5)15-12-21/h11-16,19,26-27,29H,6-10,17-18,20H2,1-5H3
InChIKeySAGHWWNSLQUOJR-UHFFFAOYSA-N
XLogP6.91
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803698
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
CID 20804212
[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20804168
N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804807
4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804192
4-ethoxy-3-methoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804283
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 20804299
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804696
4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804145
N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804802
3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803748
3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804067

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine (CID 20804215) is 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine is CCCCCOC1C(OCCCC)c2cc(NCc3ccc(OC)cc3)ccc2OC1(C)C.
What is the InChIKey of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine?
The InChIKey is SAGHWWNSLQUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO4/c1-6-8-10-18-32-27-26(31-17-9-7-2)24-19-22(13-16-25(24)33-28(27,3)4)29-20-21-11-14-23(30-5)15-12-21/h11-16,19,26-27,29H,6-10,17-18,20H2,1-5H3.
What are the key properties of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine?
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine has a molecular weight of 455.64 g/mol, XLogP of 6.91, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).