2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol

C12H24N2O — CID 106189917

IUPAC2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
SMILESCC(C)(O)C(C)(C)NC1=NCCCCC1
InChIInChI=1S/C12H24N2O/c1-11(2,12(3,4)15)14-10-8-6-5-7-9-13-10/h15H,5-9H2,1-4H3,(H,13,14)
InChIKeySLVKACGOXVXXRB-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.10
Rot. Bonds2

About 2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol

2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol (PubChem CID 106189917) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
PubChem CID106189917
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
SMILESCC(C)(O)C(C)(C)NC1=NCCCCC1
InChIInChI=1S/C12H24N2O/c1-11(2,12(3,4)15)14-10-8-6-5-7-9-13-10/h15H,5-9H2,1-4H3,(H,13,14)
InChIKeySLVKACGOXVXXRB-UHFFFAOYSA-N
XLogP2.10
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
The IUPAC name of 2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol (CID 106189917) is 2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol.
What is the SMILES notation for 2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
The canonical SMILES for 2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol is CC(C)(O)C(C)(C)NC1=NCCCCC1.
What is the InChIKey of 2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
The InChIKey is SLVKACGOXVXXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-11(2,12(3,4)15)14-10-8-6-5-7-9-13-10/h15H,5-9H2,1-4H3,(H,13,14).
What are the key properties of 2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol has a molecular weight of 212.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol is sourced from PubChem (CID 106189917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).