1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol

C12H27N3O — CID 143105374

IUPAC1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol
SMILESCN[C@H](CN1CCCN(C)C1O)C(C)(C)C
InChIInChI=1S/C12H27N3O/c1-12(2,3)10(13-4)9-15-8-6-7-14(5)11(15)16/h10-11,13,16H,6-9H2,1-5H3/t10-,11?/m1/s1
InChIKeyQJMQGTKVIWDAJE-NFJWQWPMSA-N
MW229.37 g/mol
LogP0.53
Rot. Bonds3

About 1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol

1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol (PubChem CID 143105374) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol
PubChem CID143105374
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol
SMILESCN[C@H](CN1CCCN(C)C1O)C(C)(C)C
InChIInChI=1S/C12H27N3O/c1-12(2,3)10(13-4)9-15-8-6-7-14(5)11(15)16/h10-11,13,16H,6-9H2,1-5H3/t10-,11?/m1/s1
InChIKeyQJMQGTKVIWDAJE-NFJWQWPMSA-N
XLogP0.53
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol (CID 143105374) is 1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol is CN[C@H](CN1CCCN(C)C1O)C(C)(C)C.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol?
The InChIKey is QJMQGTKVIWDAJE-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H27N3O/c1-12(2,3)10(13-4)9-15-8-6-7-14(5)11(15)16/h10-11,13,16H,6-9H2,1-5H3/t10-,11?/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol?
1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol has a molecular weight of 229.37 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-3-methyl-1,3-diazinan-2-ol is sourced from PubChem (CID 143105374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).