4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine

C12H17N — CID 59095390

IUPAC4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine
SMILESCCC(C)c1ccc2c(c1)C(N)C2
InChIInChI=1S/C12H17N/c1-3-8(2)9-4-5-10-7-12(13)11(10)6-9/h4-6,8,12H,3,7,13H2,1-2H3
InChIKeyMCKVUHCISNDNGG-UHFFFAOYSA-N
MW175.27 g/mol
LogP2.76
Rot. Bonds2

About 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine

4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine (PubChem CID 59095390) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine.

Molecular Properties

Compound Name4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine
PubChem CID59095390
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine
SMILESCCC(C)c1ccc2c(c1)C(N)C2
InChIInChI=1S/C12H17N/c1-3-8(2)9-4-5-10-7-12(13)11(10)6-9/h4-6,8,12H,3,7,13H2,1-2H3
InChIKeyMCKVUHCISNDNGG-UHFFFAOYSA-N
XLogP2.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
CID 59095378
3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 63514765
7-butan-2-yl-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 63513038
3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 63512503
4-butan-2-yl-2-cyclohexylphenol
CID 21489929
(7S)-4-fluorobicyclo[4.2.0]octa-1(6),2,4-trien-7-amine;hydrochloride
CID 162342276
2-(4-butan-2-ylphenyl)cyclopropan-1-amine
CID 82125529
(4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888707
7-butan-2-yl-1,2,3,4-tetrahydroquinoline
CID 91483435
(4-butan-2-ylphenyl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 43111676
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-(5-butan-2-yl-2-methoxyphenyl)ethanamine
CID 4319802

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine?
The IUPAC name of 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine (CID 59095390) is 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine.
What is the SMILES notation for 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine?
The canonical SMILES for 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine is CCC(C)c1ccc2c(c1)C(N)C2.
What is the InChIKey of 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine?
The InChIKey is MCKVUHCISNDNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-3-8(2)9-4-5-10-7-12(13)11(10)6-9/h4-6,8,12H,3,7,13H2,1-2H3.
What are the key properties of 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine?
4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine has a molecular weight of 175.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine is sourced from PubChem (CID 59095390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).