2-bromo-4-[(3-phenylbutylamino)methyl]phenol

C17H20BrNO — CID 63052634

IUPAC2-bromo-4-[(3-phenylbutylamino)methyl]phenol
SMILESCC(CCNCc1ccc(O)c(Br)c1)c1ccccc1
InChIInChI=1S/C17H20BrNO/c1-13(15-5-3-2-4-6-15)9-10-19-12-14-7-8-17(20)16(18)11-14/h2-8,11,13,19-20H,9-10,12H2,1H3
InChIKeyXEOUXWAUMULARA-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.44
Rot. Bonds6

About 2-bromo-4-[(3-phenylbutylamino)methyl]phenol

2-bromo-4-[(3-phenylbutylamino)methyl]phenol (PubChem CID 63052634) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-bromo-4-[(3-phenylbutylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(3-phenylbutylamino)methyl]phenol
PubChem CID63052634
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name2-bromo-4-[(3-phenylbutylamino)methyl]phenol
SMILESCC(CCNCc1ccc(O)c(Br)c1)c1ccccc1
InChIInChI=1S/C17H20BrNO/c1-13(15-5-3-2-4-6-15)9-10-19-12-14-7-8-17(20)16(18)11-14/h2-8,11,13,19-20H,9-10,12H2,1H3
InChIKeyXEOUXWAUMULARA-UHFFFAOYSA-N
XLogP4.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[[[(1R)-1-phenylethyl]amino]methyl]phenol
CID 81351567
N-[(3-chlorophenyl)methyl]-3-phenylbutan-1-amine
CID 63477151
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 79710629
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
2-bromo-4-[(2-methylpentylamino)methyl]phenol
CID 115908134
6-methyl-2-[(3-phenylbutylamino)methyl]pyridin-3-ol
CID 78928923
3-phenyl-N-(pyrimidin-5-ylmethyl)butan-1-amine
CID 55152744
2-bromo-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 55146378
2-bromo-4-[(2-ethoxyethylamino)methyl]phenol
CID 60956459
N-[(5-methyl-3-pyridinyl)methyl]-3-phenylbutan-1-amine
CID 102880849
2-bromo-4-[[(4-bromophenyl)methylamino]methyl]phenol
CID 63044819
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine
CID 106263436

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-phenylbutylamino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(3-phenylbutylamino)methyl]phenol (CID 63052634) is 2-bromo-4-[(3-phenylbutylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(3-phenylbutylamino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(3-phenylbutylamino)methyl]phenol is CC(CCNCc1ccc(O)c(Br)c1)c1ccccc1.
What is the InChIKey of 2-bromo-4-[(3-phenylbutylamino)methyl]phenol?
The InChIKey is XEOUXWAUMULARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-13(15-5-3-2-4-6-15)9-10-19-12-14-7-8-17(20)16(18)11-14/h2-8,11,13,19-20H,9-10,12H2,1H3.
What are the key properties of 2-bromo-4-[(3-phenylbutylamino)methyl]phenol?
2-bromo-4-[(3-phenylbutylamino)methyl]phenol has a molecular weight of 334.26 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-phenylbutylamino)methyl]phenol is sourced from PubChem (CID 63052634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).