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

C12H17NO — CID 106932270

IUPAC(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
SMILESC[C@@H](O)CNCC1Cc2ccccc21
InChIInChI=1S/C12H17NO/c1-9(14)7-13-8-11-6-10-4-2-3-5-12(10)11/h2-5,9,11,13-14H,6-8H2,1H3/t9-,11?/m1/s1
InChIKeyDUGGYXWUQYMRBX-BFHBGLAWSA-N
MW191.27 g/mol
LogP1.30
Rot. Bonds4

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

(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol (PubChem CID 106932270) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
PubChem CID106932270
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
SMILESC[C@@H](O)CNCC1Cc2ccccc21
InChIInChI=1S/C12H17NO/c1-9(14)7-13-8-11-6-10-4-2-3-5-12(10)11/h2-5,9,11,13-14H,6-8H2,1H3/t9-,11?/m1/s1
InChIKeyDUGGYXWUQYMRBX-BFHBGLAWSA-N
XLogP1.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-propan-2-yloxypropan-2-ol
CID 66394467
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-difluoroethanamine
CID 66396572
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine
CID 81093918
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-(2-fluorophenyl)ethanol
CID 66395809
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-methylpropanamide
CID 60810919
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
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
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol?
The IUPAC name of (2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol (CID 106932270) is (2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol?
The canonical SMILES for (2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol is C[C@@H](O)CNCC1Cc2ccccc21.
What is the InChIKey of (2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol?
The InChIKey is DUGGYXWUQYMRBX-BFHBGLAWSA-N. The full InChI is InChI=1S/C12H17NO/c1-9(14)7-13-8-11-6-10-4-2-3-5-12(10)11/h2-5,9,11,13-14H,6-8H2,1H3/t9-,11?/m1/s1.
What are the key properties of (2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol?
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol has a molecular weight of 191.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol is sourced from PubChem (CID 106932270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).