3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol

C16H25NO — CID 106349555

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCC1Cc2ccccc21
InChIInChI=1S/C16H25NO/c1-16(2,3)15(8-9-18)17-11-13-10-12-6-4-5-7-14(12)13/h4-7,13,15,17-18H,8-11H2,1-3H3
InChIKeyMKAKHNRWWJRFHN-UHFFFAOYSA-N
MW247.38 g/mol
LogP2.71
Rot. Bonds5

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol (PubChem CID 106349555) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol
PubChem CID106349555
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCC1Cc2ccccc21
InChIInChI=1S/C16H25NO/c1-16(2,3)15(8-9-18)17-11-13-10-12-6-4-5-7-14(12)13/h4-7,13,15,17-18H,8-11H2,1-3H3
InChIKeyMKAKHNRWWJRFHN-UHFFFAOYSA-N
XLogP2.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155990
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-tert-butylpropanamide
CID 66396184
tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
CID 66396773
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine
CID 79251207
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
CID 79356097
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103781417
4,4-dimethyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pentan-1-ol
CID 106349083
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644694
3-(benzylamino)-4,4-dimethylpentan-1-ol
CID 103949930

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol (CID 106349555) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)NCC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol?
The InChIKey is MKAKHNRWWJRFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(2,3)15(8-9-18)17-11-13-10-12-6-4-5-7-14(12)13/h4-7,13,15,17-18H,8-11H2,1-3H3.
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol has a molecular weight of 247.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106349555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).