2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol

C12H24N2O — CID 79507949

IUPAC2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
SMILESCCC(CC)(CO)NC1=NCCCCC1
InChIInChI=1S/C12H24N2O/c1-3-12(4-2,10-15)14-11-8-6-5-7-9-13-11/h15H,3-10H2,1-2H3,(H,13,14)
InChIKeyLIHDKWLLRAXSHM-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.10
Rot. Bonds4

About 2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol

2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol (PubChem CID 79507949) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
PubChem CID79507949
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
SMILESCCC(CC)(CO)NC1=NCCCCC1
InChIInChI=1S/C12H24N2O/c1-3-12(4-2,10-15)14-11-8-6-5-7-9-13-11/h15H,3-10H2,1-2H3,(H,13,14)
InChIKeyLIHDKWLLRAXSHM-UHFFFAOYSA-N
XLogP2.10
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The IUPAC name of 2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol (CID 79507949) is 2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol.
What is the SMILES notation for 2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The canonical SMILES for 2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol is CCC(CC)(CO)NC1=NCCCCC1.
What is the InChIKey of 2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The InChIKey is LIHDKWLLRAXSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-3-12(4-2,10-15)14-11-8-6-5-7-9-13-11/h15H,3-10H2,1-2H3,(H,13,14).
What are the key properties of 2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol has a molecular weight of 212.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol is sourced from PubChem (CID 79507949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).