1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol

C13H28N2O — CID 121450465

IUPAC1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCN(C)CC1(O)CCCN(C(C)(C)C)CC1
InChIInChI=1S/C13H28N2O/c1-12(2,3)15-9-6-7-13(16,8-10-15)11-14(4)5/h16H,6-11H2,1-5H3
InChIKeySSVDIGUZSYWVCD-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.56
Rot. Bonds2

About 1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol

1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol (PubChem CID 121450465) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol.

Molecular Properties

Compound Name1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol
PubChem CID121450465
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCN(C)CC1(O)CCCN(C(C)(C)C)CC1
InChIInChI=1S/C13H28N2O/c1-12(2,3)15-9-6-7-13(16,8-10-15)11-14(4)5/h16H,6-11H2,1-5H3
InChIKeySSVDIGUZSYWVCD-UHFFFAOYSA-N
XLogP1.56
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol?
The IUPAC name of 1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol (CID 121450465) is 1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol.
What is the SMILES notation for 1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol?
The canonical SMILES for 1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol is CN(C)CC1(O)CCCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol?
The InChIKey is SSVDIGUZSYWVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-12(2,3)15-9-6-7-13(16,8-10-15)11-14(4)5/h16H,6-11H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol?
1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol has a molecular weight of 228.38 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(dimethylamino)methyl]azepan-4-ol is sourced from PubChem (CID 121450465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).