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

C10H20N2O — CID 79503718

IUPAC4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
SMILESCC(O)CCNC1=NCCCCC1
InChIInChI=1S/C10H20N2O/c1-9(13)6-8-12-10-5-3-2-4-7-11-10/h9,13H,2-8H2,1H3,(H,11,12)
InChIKeyMFYASDAADFKFGI-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.32
Rot. Bonds3

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

4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol (PubChem CID 79503718) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol.

Molecular Properties

Compound Name4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
PubChem CID79503718
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
SMILESCC(O)CCNC1=NCCCCC1
InChIInChI=1S/C10H20N2O/c1-9(13)6-8-12-10-5-3-2-4-7-11-10/h9,13H,2-8H2,1H3,(H,11,12)
InChIKeyMFYASDAADFKFGI-UHFFFAOYSA-N
XLogP1.32
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
The IUPAC name of 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol (CID 79503718) is 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol.
What is the SMILES notation for 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
The canonical SMILES for 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol is CC(O)CCNC1=NCCCCC1.
What is the InChIKey of 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
The InChIKey is MFYASDAADFKFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-9(13)6-8-12-10-5-3-2-4-7-11-10/h9,13H,2-8H2,1H3,(H,11,12).
What are the key properties of 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol?
4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol has a molecular weight of 184.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol is sourced from PubChem (CID 79503718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).