[4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol

C27H41NO3 — CID 143103948

IUPAC[4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol
SMILESCCc1cccc(C)c1OC(C)CCCN(CC)Cc1ccc(CO)cc1OC(C)C
InChIInChI=1S/C27H41NO3/c1-7-24-13-9-11-21(5)27(24)31-22(6)12-10-16-28(8-2)18-25-15-14-23(19-29)17-26(25)30-20(3)4/h9,11,13-15,17,20,22,29H,7-8,10,12,16,18-19H2,1-6H3
InChIKeyZNMOOLYCIZYBRP-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.91
Rot. Bonds13

About [4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol

[4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol (PubChem CID 143103948) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is [4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol.

Molecular Properties

Compound Name[4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol
PubChem CID143103948
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name[4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol
SMILESCCc1cccc(C)c1OC(C)CCCN(CC)Cc1ccc(CO)cc1OC(C)C
InChIInChI=1S/C27H41NO3/c1-7-24-13-9-11-21(5)27(24)31-22(6)12-10-16-28(8-2)18-25-15-14-23(19-29)17-26(25)30-20(3)4/h9,11,13-15,17,20,22,29H,7-8,10,12,16,18-19H2,1-6H3
InChIKeyZNMOOLYCIZYBRP-UHFFFAOYSA-N
XLogP5.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol?
The IUPAC name of [4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol (CID 143103948) is [4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol.
What is the SMILES notation for [4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol?
The canonical SMILES for [4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol is CCc1cccc(C)c1OC(C)CCCN(CC)Cc1ccc(CO)cc1OC(C)C.
What is the InChIKey of [4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol?
The InChIKey is ZNMOOLYCIZYBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-7-24-13-9-11-21(5)27(24)31-22(6)12-10-16-28(8-2)18-25-15-14-23(19-29)17-26(25)30-20(3)4/h9,11,13-15,17,20,22,29H,7-8,10,12,16,18-19H2,1-6H3.
What are the key properties of [4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol?
[4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol has a molecular weight of 427.63 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol is sourced from PubChem (CID 143103948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).