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

C11H22N2O — CID 106131041

IUPAC5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol
SMILESCC(O)CCCNC1=NCCCCC1
InChIInChI=1S/C11H22N2O/c1-10(14)6-5-9-13-11-7-3-2-4-8-12-11/h10,14H,2-9H2,1H3,(H,12,13)
InChIKeyUVCDDGBTZIMDKO-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.71
Rot. Bonds4

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

5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol (PubChem CID 106131041) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol.

Molecular Properties

Compound Name5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol
PubChem CID106131041
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol
SMILESCC(O)CCCNC1=NCCCCC1
InChIInChI=1S/C11H22N2O/c1-10(14)6-5-9-13-11-7-3-2-4-8-12-11/h10,14H,2-9H2,1H3,(H,12,13)
InChIKeyUVCDDGBTZIMDKO-UHFFFAOYSA-N
XLogP1.71
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol
CID 20447247
5-(1,4,5,6-Tetrahydropyrimidin-2-yl)pentan-2-ol
CID 22116521
1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol
CID 70464778
N-(4-hydroxycyclohexyl)-N'-methylethanimidamide
CID 123778544
N-(4-hydroxybutyl)-N'-methylethanimidamide
CID 123995490
3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol
CID 79503151
4-(3,4-dihydro-2H-pyrrol-5-ylamino)butan-2-ol
CID 79503717
4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
CID 79503718
4-(2,3,4,5-Tetrahydropyridin-6-ylamino)butan-2-ol
CID 79503813
3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol
CID 79504097
1-cyclopropyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol
CID 79504169
3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]cyclobutan-1-ol
CID 79504188

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol?
The IUPAC name of 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol (CID 106131041) is 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol.
What is the SMILES notation for 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol?
The canonical SMILES for 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol is CC(O)CCCNC1=NCCCCC1.
What is the InChIKey of 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol?
The InChIKey is UVCDDGBTZIMDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-10(14)6-5-9-13-11-7-3-2-4-8-12-11/h10,14H,2-9H2,1H3,(H,12,13).
What are the key properties of 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol?
5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol has a molecular weight of 198.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol is sourced from PubChem (CID 106131041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).