N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine

C36H41NO3 — CID 20804779

IUPACN-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
SMILESCC(C)(C)c1ccc(COC2C(OCc3ccccc3)c3cc(NCc4ccccc4)ccc3OC2(C)C)cc1
InChIInChI=1S/C36H41NO3/c1-35(2,3)29-18-16-28(17-19-29)25-39-34-33(38-24-27-14-10-7-11-15-27)31-22-30(20-21-32(31)40-36(34,4)5)37-23-26-12-8-6-9-13-26/h6-22,33-34,37H,23-25H2,1-5H3
InChIKeyQGJKXVAKKSNFCQ-UHFFFAOYSA-N
MW535.73 g/mol
LogP8.61
Rot. Bonds9

About N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine

N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine (PubChem CID 20804779) has the molecular formula C36H41NO3 and a molecular weight of 535.73 g/mol. Its IUPAC name is N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound NameN-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
PubChem CID20804779
Molecular FormulaC36H41NO3
Molecular Weight535.73 g/mol
Exact Mass535.31
IUPAC NameN-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
SMILESCC(C)(C)c1ccc(COC2C(OCc3ccccc3)c3cc(NCc4ccccc4)ccc3OC2(C)C)cc1
InChIInChI=1S/C36H41NO3/c1-35(2,3)29-18-16-28(17-19-29)25-39-34-33(38-24-27-14-10-7-11-15-27)31-22-30(20-21-32(31)40-36(34,4)5)37-23-26-12-8-6-9-13-26/h6-22,33-34,37H,23-25H2,1-5H3
InChIKeyQGJKXVAKKSNFCQ-UHFFFAOYSA-N
XLogP8.61
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803945
3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804067
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803955
N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804760
2,2-dimethyl-3-[(2-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803914
2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803910
N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803698
N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804802
N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803400
2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804372
N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804740

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine (CID 20804779) is N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine is CC(C)(C)c1ccc(COC2C(OCc3ccccc3)c3cc(NCc4ccccc4)ccc3OC2(C)C)cc1.
What is the InChIKey of N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The InChIKey is QGJKXVAKKSNFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO3/c1-35(2,3)29-18-16-28(17-19-29)25-39-34-33(38-24-27-14-10-7-11-15-27)31-22-30(20-21-32(31)40-36(34,4)5)37-23-26-12-8-6-9-13-26/h6-22,33-34,37H,23-25H2,1-5H3.
What are the key properties of N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine has a molecular weight of 535.73 g/mol, XLogP of 8.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).