N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine

C31H41NO3 — CID 57004793

IUPACN-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine
SMILESCOc1c(C)c(C)c(OCc2ccccc2)c(C)c1CNCC(C)Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C31H41NO3/c1-20(2)27-15-14-21(3)16-29(27)35-22(4)17-32-18-28-25(7)30(23(5)24(6)31(28)33-8)34-19-26-12-10-9-11-13-26/h9-16,20,22,32H,17-19H2,1-8H3
InChIKeyRJGYASQTNRGAOP-UHFFFAOYSA-N
MW475.67 g/mol
LogP7.19
Rot. Bonds11

About N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine

N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine (PubChem CID 57004793) 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]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine
PubChem CID57004793
Molecular FormulaC31H41NO3
Molecular Weight475.67 g/mol
Exact Mass475.31
IUPAC NameN-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine
SMILESCOc1c(C)c(C)c(OCc2ccccc2)c(C)c1CNCC(C)Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C31H41NO3/c1-20(2)27-15-14-21(3)16-29(27)35-22(4)17-32-18-28-25(7)30(23(5)24(6)31(28)33-8)34-19-26-12-10-9-11-13-26/h9-16,20,22,32H,17-19H2,1-8H3
InChIKeyRJGYASQTNRGAOP-UHFFFAOYSA-N
XLogP7.19
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 57.19
H-Bond Donors ≤ 51
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]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine?
The IUPAC name of N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine (CID 57004793) is N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine.
What is the SMILES notation for N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine?
The canonical SMILES for N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine is COc1c(C)c(C)c(OCc2ccccc2)c(C)c1CNCC(C)Oc1cc(C)ccc1C(C)C.
What is the InChIKey of N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine?
The InChIKey is RJGYASQTNRGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO3/c1-20(2)27-15-14-21(3)16-29(27)35-22(4)17-32-18-28-25(7)30(23(5)24(6)31(28)33-8)34-19-26-12-10-9-11-13-26/h9-16,20,22,32H,17-19H2,1-8H3.
What are the key properties of N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine?
N-[(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine has a molecular weight of 475.67 g/mol, XLogP of 7.19, 11 rotatable bonds, 1 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]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-amine is sourced from PubChem (CID 57004793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).