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

C14H21NO2 — CID 106246464

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCC1Cc2ccccc21
InChIInChI=1S/C14H21NO2/c1-17-10-13(16)6-7-15-9-12-8-11-4-2-3-5-14(11)12/h2-5,12-13,15-16H,6-10H2,1H3
InChIKeyLDNRQZQJBUKLRN-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.31
Rot. Bonds7

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

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol (PubChem CID 106246464) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol
PubChem CID106246464
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCC1Cc2ccccc21
InChIInChI=1S/C14H21NO2/c1-17-10-13(16)6-7-15-9-12-8-11-4-2-3-5-14(11)12/h2-5,12-13,15-16H,6-10H2,1H3
InChIKeyLDNRQZQJBUKLRN-UHFFFAOYSA-N
XLogP1.31
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-1-methoxybutan-2-ol
CID 114163594
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-methoxyethoxy)ethanamine
CID 66418901
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-propan-2-yloxypropan-2-ol
CID 66394467
(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
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)-2-bromoethanamine
CID 114505182
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-propoxypropan-1-amine
CID 82940467
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-difluoroethanamine
CID 66396572
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927663
4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)amino]-1-methoxybutan-2-ol
CID 106245547
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061

Frequently Asked Questions

What is the IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol (CID 106246464) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol is COCC(O)CCNCC1Cc2ccccc21.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol?
The InChIKey is LDNRQZQJBUKLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-17-10-13(16)6-7-15-9-12-8-11-4-2-3-5-14(11)12/h2-5,12-13,15-16H,6-10H2,1H3.
What are the key properties of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol has a molecular weight of 235.33 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol is sourced from PubChem (CID 106246464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).