1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol

C17H29NO2 — CID 3992440

IUPAC1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCCCC(C)NCC(O)COc1c(C)ccc(C)c1C
InChIInChI=1S/C17H29NO2/c1-6-7-14(4)18-10-16(19)11-20-17-13(3)9-8-12(2)15(17)5/h8-9,14,16,18-19H,6-7,10-11H2,1-5H3
InChIKeyVCUBYFRJFCTNDU-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.13
Rot. Bonds8

About 1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol

1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol (PubChem CID 3992440) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol
PubChem CID3992440
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCCCC(C)NCC(O)COc1c(C)ccc(C)c1C
InChIInChI=1S/C17H29NO2/c1-6-7-14(4)18-10-16(19)11-20-17-13(3)9-8-12(2)15(17)5/h8-9,14,16,18-19H,6-7,10-11H2,1-5H3
InChIKeyVCUBYFRJFCTNDU-UHFFFAOYSA-N
XLogP3.13
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
1-[4-(methylamino)butan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 54332913
1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229867
1-(pentan-2-ylamino)-3-propan-2-yloxypropan-2-ol
CID 60634427
1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol
CID 103778824
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
1-(3,5-dimethylphenoxy)-3-(hexan-2-ylamino)propan-2-ol
CID 62199289
1-(hexan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 62200405
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
1-(heptan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 60635119
1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 60635442
1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635716

Frequently Asked Questions

What is the IUPAC name of 1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol (CID 3992440) is 1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol is CCCC(C)NCC(O)COc1c(C)ccc(C)c1C.
What is the InChIKey of 1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The InChIKey is VCUBYFRJFCTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-6-7-14(4)18-10-16(19)11-20-17-13(3)9-8-12(2)15(17)5/h8-9,14,16,18-19H,6-7,10-11H2,1-5H3.
What are the key properties of 1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol?
1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol has a molecular weight of 279.42 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 3992440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).