3-butan-2-yl-3-(methylamino)cyclohepten-1-ol

C12H23NO — CID 166919277

IUPAC3-butan-2-yl-3-(methylamino)cyclohepten-1-ol
SMILESCCC(C)C1(NC)C=C(O)CCCC1
InChIInChI=1S/C12H23NO/c1-4-10(2)12(13-3)8-6-5-7-11(14)9-12/h9-10,13-14H,4-8H2,1-3H3
InChIKeyRUUMYGOBMTUYEL-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.01
Rot. Bonds3

About 3-butan-2-yl-3-(methylamino)cyclohepten-1-ol

3-butan-2-yl-3-(methylamino)cyclohepten-1-ol (PubChem CID 166919277) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-butan-2-yl-3-(methylamino)cyclohepten-1-ol.

Molecular Properties

Compound Name3-butan-2-yl-3-(methylamino)cyclohepten-1-ol
PubChem CID166919277
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-butan-2-yl-3-(methylamino)cyclohepten-1-ol
SMILESCCC(C)C1(NC)C=C(O)CCCC1
InChIInChI=1S/C12H23NO/c1-4-10(2)12(13-3)8-6-5-7-11(14)9-12/h9-10,13-14H,4-8H2,1-3H3
InChIKeyRUUMYGOBMTUYEL-UHFFFAOYSA-N
XLogP3.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-3-(methylamino)cyclohepten-1-ol?
The IUPAC name of 3-butan-2-yl-3-(methylamino)cyclohepten-1-ol (CID 166919277) is 3-butan-2-yl-3-(methylamino)cyclohepten-1-ol.
What is the SMILES notation for 3-butan-2-yl-3-(methylamino)cyclohepten-1-ol?
The canonical SMILES for 3-butan-2-yl-3-(methylamino)cyclohepten-1-ol is CCC(C)C1(NC)C=C(O)CCCC1.
What is the InChIKey of 3-butan-2-yl-3-(methylamino)cyclohepten-1-ol?
The InChIKey is RUUMYGOBMTUYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-10(2)12(13-3)8-6-5-7-11(14)9-12/h9-10,13-14H,4-8H2,1-3H3.
What are the key properties of 3-butan-2-yl-3-(methylamino)cyclohepten-1-ol?
3-butan-2-yl-3-(methylamino)cyclohepten-1-ol has a molecular weight of 197.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-3-(methylamino)cyclohepten-1-ol is sourced from PubChem (CID 166919277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).