3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol

C16H22BrNO2 — CID 111469167

IUPAC3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C16H22BrNO2/c1-11(2)15(5-6-19)18-9-12-7-13-8-14(17)3-4-16(13)20-10-12/h3-4,7-8,11,15,18-19H,5-6,9-10H2,1-2H3
InChIKeyQVBDPFHWGWUZMN-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.22
Rot. Bonds6

About 3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol

3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol (PubChem CID 111469167) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol
PubChem CID111469167
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C16H22BrNO2/c1-11(2)15(5-6-19)18-9-12-7-13-8-14(17)3-4-16(13)20-10-12/h3-4,7-8,11,15,18-19H,5-6,9-10H2,1-2H3
InChIKeyQVBDPFHWGWUZMN-UHFFFAOYSA-N
XLogP3.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol (CID 111469167) is 3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol is CC(C)C(CCO)NCC1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of 3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol?
The InChIKey is QVBDPFHWGWUZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11(2)15(5-6-19)18-9-12-7-13-8-14(17)3-4-16(13)20-10-12/h3-4,7-8,11,15,18-19H,5-6,9-10H2,1-2H3.
What are the key properties of 3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol?
3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol has a molecular weight of 340.26 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 111469167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).