(1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol

C12H19NO — CID 163955636

IUPAC(1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol
SMILESCC([C@@H](O)C1=CC=CC=CC1)N(C)C
InChIInChI=1S/C12H19NO/c1-10(13(2)3)12(14)11-8-6-4-5-7-9-11/h4-8,10,12,14H,9H2,1-3H3/t10?,12-/m1/s1
InChIKeySDCLBCGDRIZTRO-TVKKRMFBSA-N
MW193.29 g/mol
LogP1.74
Rot. Bonds3

About (1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol

(1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol (PubChem CID 163955636) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol
PubChem CID163955636
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol
SMILESCC([C@@H](O)C1=CC=CC=CC1)N(C)C
InChIInChI=1S/C12H19NO/c1-10(13(2)3)12(14)11-8-6-4-5-7-9-11/h4-8,10,12,14H,9H2,1-3H3/t10?,12-/m1/s1
InChIKeySDCLBCGDRIZTRO-TVKKRMFBSA-N
XLogP1.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol?
The IUPAC name of (1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol (CID 163955636) is (1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol.
What is the SMILES notation for (1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol?
The canonical SMILES for (1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol is CC([C@@H](O)C1=CC=CC=CC1)N(C)C.
What is the InChIKey of (1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol?
The InChIKey is SDCLBCGDRIZTRO-TVKKRMFBSA-N. The full InChI is InChI=1S/C12H19NO/c1-10(13(2)3)12(14)11-8-6-4-5-7-9-11/h4-8,10,12,14H,9H2,1-3H3/t10?,12-/m1/s1.
What are the key properties of (1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol?
(1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol has a molecular weight of 193.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol is sourced from PubChem (CID 163955636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).