N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine

C27H41NO3 — CID 19957673

IUPACN-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
SMILESCOc1c(C)c(C)c(OC(C)C)c(C)c1CN(C)CCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C27H41NO3/c1-17(2)23-12-11-19(5)15-25(23)30-14-13-28(9)16-24-22(8)26(31-18(3)4)20(6)21(7)27(24)29-10/h11-12,15,17-18H,13-14,16H2,1-10H3
InChIKeyBXYBMHFNVWGJKA-UHFFFAOYSA-N
MW427.63 g/mol
LogP6.35
Rot. Bonds10

About N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine

N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine (PubChem CID 19957673) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
PubChem CID19957673
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC NameN-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
SMILESCOc1c(C)c(C)c(OC(C)C)c(C)c1CN(C)CCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C27H41NO3/c1-17(2)23-12-11-19(5)15-25(23)30-14-13-28(9)16-24-22(8)26(31-18(3)4)20(6)21(7)27(24)29-10/h11-12,15,17-18H,13-14,16H2,1-10H3
InChIKeyBXYBMHFNVWGJKA-UHFFFAOYSA-N
XLogP6.35
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
The IUPAC name of N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine (CID 19957673) is N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine.
What is the SMILES notation for N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
The canonical SMILES for N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine is COc1c(C)c(C)c(OC(C)C)c(C)c1CN(C)CCOc1cc(C)ccc1C(C)C.
What is the InChIKey of N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
The InChIKey is BXYBMHFNVWGJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-17(2)23-12-11-19(5)15-25(23)30-14-13-28(9)16-24-22(8)26(31-18(3)4)20(6)21(7)27(24)29-10/h11-12,15,17-18H,13-14,16H2,1-10H3.
What are the key properties of N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine has a molecular weight of 427.63 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3,4,6-trimethyl-5-propan-2-yloxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine is sourced from PubChem (CID 19957673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).