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

C11H22N2O — CID 79503529

IUPAC2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
SMILESCCC(C)(CO)NC1=NCCCCC1
InChIInChI=1S/C11H22N2O/c1-3-11(2,9-14)13-10-7-5-4-6-8-12-10/h14H,3-9H2,1-2H3,(H,12,13)
InChIKeyXOAWZOYXKKKYIP-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.71
Rot. Bonds3

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

2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol (PubChem CID 79503529) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
PubChem CID79503529
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
SMILESCCC(C)(CO)NC1=NCCCCC1
InChIInChI=1S/C11H22N2O/c1-3-11(2,9-14)13-10-7-5-4-6-8-12-10/h14H,3-9H2,1-2H3,(H,12,13)
InChIKeyXOAWZOYXKKKYIP-UHFFFAOYSA-N
XLogP1.71
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The IUPAC name of 2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol (CID 79503529) is 2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol.
What is the SMILES notation for 2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The canonical SMILES for 2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol is CCC(C)(CO)NC1=NCCCCC1.
What is the InChIKey of 2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The InChIKey is XOAWZOYXKKKYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-3-11(2,9-14)13-10-7-5-4-6-8-12-10/h14H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol is sourced from PubChem (CID 79503529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).