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

C31H41NO3 — CID 19957705

IUPACN-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
SMILESCOc1c(C)c(C)c(OCc2ccccc2)c(C)c1CN(C)CCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C31H41NO3/c1-21(2)27-15-14-22(3)18-29(27)34-17-16-32(7)19-28-25(6)30(23(4)24(5)31(28)33-8)35-20-26-12-10-9-11-13-26/h9-15,18,21H,16-17,19-20H2,1-8H3
InChIKeyGHTJHQCNKLRWFI-UHFFFAOYSA-N
MW475.67 g/mol
LogP7.14
Rot. Bonds11

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

N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine (PubChem CID 19957705) has the molecular formula C31H41NO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
PubChem CID19957705
Molecular FormulaC31H41NO3
Molecular Weight475.67 g/mol
Exact Mass475.31
IUPAC NameN-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
SMILESCOc1c(C)c(C)c(OCc2ccccc2)c(C)c1CN(C)CCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C31H41NO3/c1-21(2)27-15-14-22(3)18-29(27)34-17-16-32(7)19-28-25(6)30(23(4)24(5)31(28)33-8)35-20-26-12-10-9-11-13-26/h9-15,18,21H,16-17,19-20H2,1-8H3
InChIKeyGHTJHQCNKLRWFI-UHFFFAOYSA-N
XLogP7.14
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 57.14
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-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
The IUPAC name of N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine (CID 19957705) is N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
The canonical SMILES for N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine is COc1c(C)c(C)c(OCc2ccccc2)c(C)c1CN(C)CCOc1cc(C)ccc1C(C)C.
What is the InChIKey of N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
The InChIKey is GHTJHQCNKLRWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO3/c1-21(2)27-15-14-22(3)18-29(27)34-17-16-32(7)19-28-25(6)30(23(4)24(5)31(28)33-8)35-20-26-12-10-9-11-13-26/h9-15,18,21H,16-17,19-20H2,1-8H3.
What are the key properties of N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine has a molecular weight of 475.67 g/mol, XLogP of 7.14, 11 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-phenylmethoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine is sourced from PubChem (CID 19957705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).