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

C11H22N2O — CID 79503920

IUPAC3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
SMILESCC(C)C(CO)NC1=NCCCCC1
InChIInChI=1S/C11H22N2O/c1-9(2)10(8-14)13-11-6-4-3-5-7-12-11/h9-10,14H,3-8H2,1-2H3,(H,12,13)
InChIKeyCODJFRVBNRQIJA-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.57
Rot. Bonds3

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

3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol (PubChem CID 79503920) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
PubChem CID79503920
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
SMILESCC(C)C(CO)NC1=NCCCCC1
InChIInChI=1S/C11H22N2O/c1-9(2)10(8-14)13-11-6-4-3-5-7-12-11/h9-10,14H,3-8H2,1-2H3,(H,12,13)
InChIKeyCODJFRVBNRQIJA-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The IUPAC name of 3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol (CID 79503920) is 3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol.
What is the SMILES notation for 3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The canonical SMILES for 3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol is CC(C)C(CO)NC1=NCCCCC1.
What is the InChIKey of 3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The InChIKey is CODJFRVBNRQIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-9(2)10(8-14)13-11-6-4-3-5-7-12-11/h9-10,14H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
3-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 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol is sourced from PubChem (CID 79503920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).