8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

C21H33NO — CID 177144250

IUPAC8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(CN(C)C)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C21H33NO/c1-14(2)16-8-10-21(3)11-9-17-18(20(16)21)7-6-15(12-19(17)23)13-22(4)5/h6-7,14,17,19,23H,8-13H2,1-5H3
InChIKeyQFTJWNVRIRTYGH-UHFFFAOYSA-N
MW315.50 g/mol
LogP4.33
Rot. Bonds3

About 8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (PubChem CID 177144250) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
PubChem CID177144250
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(CN(C)C)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C21H33NO/c1-14(2)16-8-10-21(3)11-9-17-18(20(16)21)7-6-15(12-19(17)23)13-22(4)5/h6-7,14,17,19,23H,8-13H2,1-5H3
InChIKeyQFTJWNVRIRTYGH-UHFFFAOYSA-N
XLogP4.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol
CID 123283274
(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144134
3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144144
8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144168
(3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144198
(3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144216

Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The IUPAC name of 8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (CID 177144250) is 8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.
What is the SMILES notation for 8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The canonical SMILES for 8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is CC(C)C1=C2C3=CC=C(CN(C)C)CC(O)C3CCC2(C)CC1.
What is the InChIKey of 8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The InChIKey is QFTJWNVRIRTYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO/c1-14(2)16-8-10-21(3)11-9-17-18(20(16)21)7-6-15(12-19(17)23)13-22(4)5/h6-7,14,17,19,23H,8-13H2,1-5H3.
What are the key properties of 8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol has a molecular weight of 315.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is sourced from PubChem (CID 177144250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).