4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol

C13H20BrNO — CID 82977711

IUPAC4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol
SMILESCCCN(Cc1cc(O)ccc1Br)C(C)C
InChIInChI=1S/C13H20BrNO/c1-4-7-15(10(2)3)9-11-8-12(16)5-6-13(11)14/h5-6,8,10,16H,4,7,9H2,1-3H3
InChIKeyRKWMFHBMYWAUNT-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.78
Rot. Bonds5

About 4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol

4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol (PubChem CID 82977711) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol
PubChem CID82977711
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol
SMILESCCCN(Cc1cc(O)ccc1Br)C(C)C
InChIInChI=1S/C13H20BrNO/c1-4-7-15(10(2)3)9-11-8-12(16)5-6-13(11)14/h5-6,8,10,16H,4,7,9H2,1-3H3
InChIKeyRKWMFHBMYWAUNT-UHFFFAOYSA-N
XLogP3.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol (CID 82977711) is 4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol is CCCN(Cc1cc(O)ccc1Br)C(C)C.
What is the InChIKey of 4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol?
The InChIKey is RKWMFHBMYWAUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-4-7-15(10(2)3)9-11-8-12(16)5-6-13(11)14/h5-6,8,10,16H,4,7,9H2,1-3H3.
What are the key properties of 4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol?
4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol has a molecular weight of 286.21 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol is sourced from PubChem (CID 82977711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).