3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol

C13H18BrNO2 — CID 81338825

IUPAC3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol
SMILESCC(CCO)NC1CCOc2ccc(Br)cc21
InChIInChI=1S/C13H18BrNO2/c1-9(4-6-16)15-12-5-7-17-13-3-2-10(14)8-11(12)13/h2-3,8-9,12,15-16H,4-7H2,1H3
InChIKeyHSIFVPZUUYHEMR-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.63
Rot. Bonds4

About 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol

3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol (PubChem CID 81338825) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol
PubChem CID81338825
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol
SMILESCC(CCO)NC1CCOc2ccc(Br)cc21
InChIInChI=1S/C13H18BrNO2/c1-9(4-6-16)15-12-5-7-17-13-3-2-10(14)8-11(12)13/h2-3,8-9,12,15-16H,4-7H2,1H3
InChIKeyHSIFVPZUUYHEMR-UHFFFAOYSA-N
XLogP2.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-(4-methoxybutan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 64602781
6-bromo-N-(1-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 43758418
6-bromo-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104827910
6-bromo-N-(2-methylpropoxy)-3,4-dihydro-2H-chromen-4-amine
CID 82709942
6-bromo-N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 103779343
2-[[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-ethylbutan-1-ol
CID 103904595
6-bromo-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-4-amine
CID 115405791
1-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]pentan-2-ol
CID 115719269
4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-3,3-dimethylbutan-1-ol
CID 103787509
2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
CID 103935624
6-bromo-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43512617
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
CID 167888581

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol?
The IUPAC name of 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol (CID 81338825) is 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol.
What is the SMILES notation for 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol?
The canonical SMILES for 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol is CC(CCO)NC1CCOc2ccc(Br)cc21.
What is the InChIKey of 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol?
The InChIKey is HSIFVPZUUYHEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(4-6-16)15-12-5-7-17-13-3-2-10(14)8-11(12)13/h2-3,8-9,12,15-16H,4-7H2,1H3.
What are the key properties of 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol?
3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol has a molecular weight of 300.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol is sourced from PubChem (CID 81338825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).