4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol

C14H16BrNO2 — CID 16783553

IUPAC4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol
SMILESCCC(NCc1ccco1)c1cc(Br)ccc1O
InChIInChI=1S/C14H16BrNO2/c1-2-13(16-9-11-4-3-7-18-11)12-8-10(15)5-6-14(12)17/h3-8,13,16-17H,2,9H2,1H3
InChIKeyXBDUNJDNEQZDGP-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.99
Rot. Bonds5

About 4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol

4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol (PubChem CID 16783553) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol
PubChem CID16783553
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol
SMILESCCC(NCc1ccco1)c1cc(Br)ccc1O
InChIInChI=1S/C14H16BrNO2/c1-2-13(16-9-11-4-3-7-18-11)12-8-10(15)5-6-14(12)17/h3-8,13,16-17H,2,9H2,1H3
InChIKeyXBDUNJDNEQZDGP-UHFFFAOYSA-N
XLogP3.99
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
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4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol (CID 16783553) is 4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol is CCC(NCc1ccco1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol?
The InChIKey is XBDUNJDNEQZDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-13(16-9-11-4-3-7-18-11)12-8-10(15)5-6-14(12)17/h3-8,13,16-17H,2,9H2,1H3.
What are the key properties of 4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol?
4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol has a molecular weight of 310.19 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol is sourced from PubChem (CID 16783553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).