(2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol

C16H28N2O — CID 138964937

IUPAC(2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol
SMILESCc1cc(C)c(NCCN[C@H](CO)C(C)C)c(C)c1
InChIInChI=1S/C16H28N2O/c1-11(2)15(10-19)17-6-7-18-16-13(4)8-12(3)9-14(16)5/h8-9,11,15,17-19H,6-7,10H2,1-5H3/t15-/m1/s1
InChIKeyHQACUTIVXBJYCH-OAHLLOKOSA-N
MW264.41 g/mol
LogP2.63
Rot. Bonds7

About (2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol

(2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol (PubChem CID 138964937) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol
PubChem CID138964937
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol
SMILESCc1cc(C)c(NCCN[C@H](CO)C(C)C)c(C)c1
InChIInChI=1S/C16H28N2O/c1-11(2)15(10-19)17-6-7-18-16-13(4)8-12(3)9-14(16)5/h8-9,11,15,17-19H,6-7,10H2,1-5H3/t15-/m1/s1
InChIKeyHQACUTIVXBJYCH-OAHLLOKOSA-N
XLogP2.63
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 170858
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CID 65298
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CID 45256386
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CID 209580
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CID 30960
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CID 58238
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CID 209579
CID 209579

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol (CID 138964937) is (2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol is Cc1cc(C)c(NCCN[C@H](CO)C(C)C)c(C)c1.
What is the InChIKey of (2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol?
The InChIKey is HQACUTIVXBJYCH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H28N2O/c1-11(2)15(10-19)17-6-7-18-16-13(4)8-12(3)9-14(16)5/h8-9,11,15,17-19H,6-7,10H2,1-5H3/t15-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol?
(2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol has a molecular weight of 264.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-(2,4,6-trimethylanilino)ethylamino]butan-1-ol is sourced from PubChem (CID 138964937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).