4-bromo-2-[(1-phenylethylamino)methyl]phenol

C15H16BrNO — CID 83455188

IUPAC4-bromo-2-[(1-phenylethylamino)methyl]phenol
SMILESCC(NCc1cc(Br)ccc1O)c1ccccc1
InChIInChI=1S/C15H16BrNO/c1-11(12-5-3-2-4-6-12)17-10-13-9-14(16)7-8-15(13)18/h2-9,11,17-18H,10H2,1H3
InChIKeyITNLDNIOCOBSLH-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.01
Rot. Bonds4

About 4-bromo-2-[(1-phenylethylamino)methyl]phenol

4-bromo-2-[(1-phenylethylamino)methyl]phenol (PubChem CID 83455188) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 4-bromo-2-[(1-phenylethylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(1-phenylethylamino)methyl]phenol
PubChem CID83455188
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name4-bromo-2-[(1-phenylethylamino)methyl]phenol
SMILESCC(NCc1cc(Br)ccc1O)c1ccccc1
InChIInChI=1S/C15H16BrNO/c1-11(12-5-3-2-4-6-12)17-10-13-9-14(16)7-8-15(13)18/h2-9,11,17-18H,10H2,1H3
InChIKeyITNLDNIOCOBSLH-UHFFFAOYSA-N
XLogP4.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-{[(1-Phenylethyl)amino]methyl}phenol
CID 3669487
2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
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Dembrexine
CID 72009
2,4-Dibromo-6-((cyclohexyl(3,5-dibromo-2-hydroxybenzyl)amino)methyl)phenol
CID 241474
2-((Phenethylamino)methyl)phenol
CID 278475
4-Bromo-2-[(4-ethyl-1-piperazinyl)methyl]phenol
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2-[2-[(2-Hydroxyphenyl)methylamino]ethyl]phenol
CID 59917207
2-Cyclohexylaminomethyl-phenol
CID 408357
2-(Aminomethyl)-4-bromophenol
CID 224010
4-Bromo-2-({4-[(4-ethylphenyl)methyl]piperazin-1-YL}methyl)phenol
CID 1371695
4-{3-[(4-Bromobenzyl)amino]butyl}phenol
CID 2845209
N-(5-bromo-2-methoxybenzyl)-1-phenylethanamine
CID 4455795

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-phenylethylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(1-phenylethylamino)methyl]phenol (CID 83455188) is 4-bromo-2-[(1-phenylethylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(1-phenylethylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(1-phenylethylamino)methyl]phenol is CC(NCc1cc(Br)ccc1O)c1ccccc1.
What is the InChIKey of 4-bromo-2-[(1-phenylethylamino)methyl]phenol?
The InChIKey is ITNLDNIOCOBSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-11(12-5-3-2-4-6-12)17-10-13-9-14(16)7-8-15(13)18/h2-9,11,17-18H,10H2,1H3.
What are the key properties of 4-bromo-2-[(1-phenylethylamino)methyl]phenol?
4-bromo-2-[(1-phenylethylamino)methyl]phenol has a molecular weight of 306.20 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-phenylethylamino)methyl]phenol is sourced from PubChem (CID 83455188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).