4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol

C14H21NO — CID 79356097

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
SMILESCC(C)(O)CCNCC1Cc2ccccc21
InChIInChI=1S/C14H21NO/c1-14(2,16)7-8-15-10-12-9-11-5-3-4-6-13(11)12/h3-6,12,15-16H,7-10H2,1-2H3
InChIKeyIWMFJPLGERVEHN-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.08
Rot. Bonds5

About 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol (PubChem CID 79356097) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
PubChem CID79356097
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
SMILESCC(C)(O)CCNCC1Cc2ccccc21
InChIInChI=1S/C14H21NO/c1-14(2,16)7-8-15-10-12-9-11-5-3-4-6-13(11)12/h3-6,12,15-16H,7-10H2,1-2H3
InChIKeyIWMFJPLGERVEHN-UHFFFAOYSA-N
XLogP2.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644694
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155990
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine
CID 104807157
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 66419100
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-methoxyethoxy)ethanamine
CID 66418901
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol
CID 106246464
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-propoxypropan-1-amine
CID 82940467

Frequently Asked Questions

What is the IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol (CID 79356097) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol is CC(C)(O)CCNCC1Cc2ccccc21.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol?
The InChIKey is IWMFJPLGERVEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-14(2,16)7-8-15-10-12-9-11-5-3-4-6-13(11)12/h3-6,12,15-16H,7-10H2,1-2H3.
What are the key properties of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol has a molecular weight of 219.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol is sourced from PubChem (CID 79356097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).