4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

C15H22BrNO — CID 117497465

IUPAC4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESCC(CCN)c1c(O)c(Br)cc2c1CCCCC2
InChIInChI=1S/C15H22BrNO/c1-10(7-8-17)14-12-6-4-2-3-5-11(12)9-13(16)15(14)18/h9-10,18H,2-8,17H2,1H3
InChIKeyMDNSMHBCKVHFTR-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.88
Rot. Bonds3

About 4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 117497465) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID117497465
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESCC(CCN)c1c(O)c(Br)cc2c1CCCCC2
InChIInChI=1S/C15H22BrNO/c1-10(7-8-17)14-12-6-4-2-3-5-11(12)9-13(16)15(14)18/h9-10,18H,2-8,17H2,1H3
InChIKeyMDNSMHBCKVHFTR-UHFFFAOYSA-N
XLogP3.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of 4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 117497465) is 4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for 4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for 4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is CC(CCN)c1c(O)c(Br)cc2c1CCCCC2.
What is the InChIKey of 4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is MDNSMHBCKVHFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10(7-8-17)14-12-6-4-2-3-5-11(12)9-13(16)15(14)18/h9-10,18H,2-8,17H2,1H3.
What are the key properties of 4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 312.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 117497465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).