(3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol

C9H17NO — CID 11147843

IUPAC(3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol
SMILESCC(C)[C@@]1(O)CC=CCNC1
InChIInChI=1S/C9H17NO/c1-8(2)9(11)5-3-4-6-10-7-9/h3-4,8,10-11H,5-7H2,1-2H3/t9-/m1/s1
InChIKeyLRRCKYJDBOAVKT-SECBINFHSA-N
MW155.24 g/mol
LogP0.92
Rot. Bonds1

About (3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol

(3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol (PubChem CID 11147843) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol.

Molecular Properties

Compound Name(3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol
PubChem CID11147843
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol
SMILESCC(C)[C@@]1(O)CC=CCNC1
InChIInChI=1S/C9H17NO/c1-8(2)9(11)5-3-4-6-10-7-9/h3-4,8,10-11H,5-7H2,1-2H3/t9-/m1/s1
InChIKeyLRRCKYJDBOAVKT-SECBINFHSA-N
XLogP0.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol?
The IUPAC name of (3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol (CID 11147843) is (3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol.
What is the SMILES notation for (3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol?
The canonical SMILES for (3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol is CC(C)[C@@]1(O)CC=CCNC1.
What is the InChIKey of (3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol?
The InChIKey is LRRCKYJDBOAVKT-SECBINFHSA-N. The full InChI is InChI=1S/C9H17NO/c1-8(2)9(11)5-3-4-6-10-7-9/h3-4,8,10-11H,5-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol?
(3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol has a molecular weight of 155.24 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-yl-1,2,4,7-tetrahydroazepin-3-ol is sourced from PubChem (CID 11147843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).