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

C11H22N2O — CID 79504009

IUPAC(2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
SMILESCC(C)[C@@H](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)/t10-/m1/s1
InChIKeyCODJFRVBNRQIJA-SNVBAGLBSA-N
MW198.31 g/mol
LogP1.57
Rot. Bonds3

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

(2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol (PubChem CID 79504009) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
PubChem CID79504009
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
SMILESCC(C)[C@@H](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)/t10-/m1/s1
InChIKeyCODJFRVBNRQIJA-SNVBAGLBSA-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 (2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol (CID 79504009) is (2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol is CC(C)[C@@H](CO)NC1=NCCCCC1.
What is the InChIKey of (2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The InChIKey is CODJFRVBNRQIJA-SNVBAGLBSA-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)/t10-/m1/s1.
What are the key properties of (2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
(2S)-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 (2S)-3-methyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol is sourced from PubChem (CID 79504009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).