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

C13H26N2O — CID 79504567

IUPAC2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol
SMILESCC(C)CC(C)(O)CNC1=NCCCCC1
InChIInChI=1S/C13H26N2O/c1-11(2)9-13(3,16)10-15-12-7-5-4-6-8-14-12/h11,16H,4-10H2,1-3H3,(H,14,15)
InChIKeyGWCFEGWIOVKDGG-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.35
Rot. Bonds4

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

2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol (PubChem CID 79504567) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol.

Molecular Properties

Compound Name2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol
PubChem CID79504567
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol
SMILESCC(C)CC(C)(O)CNC1=NCCCCC1
InChIInChI=1S/C13H26N2O/c1-11(2)9-13(3,16)10-15-12-7-5-4-6-8-14-12/h11,16H,4-10H2,1-3H3,(H,14,15)
InChIKeyGWCFEGWIOVKDGG-UHFFFAOYSA-N
XLogP2.35
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol?
The IUPAC name of 2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol (CID 79504567) is 2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol.
What is the SMILES notation for 2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol?
The canonical SMILES for 2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol is CC(C)CC(C)(O)CNC1=NCCCCC1.
What is the InChIKey of 2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol?
The InChIKey is GWCFEGWIOVKDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-11(2)9-13(3,16)10-15-12-7-5-4-6-8-14-12/h11,16H,4-10H2,1-3H3,(H,14,15).
What are the key properties of 2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol?
2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol has a molecular weight of 226.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pentan-2-ol is sourced from PubChem (CID 79504567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).