2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol

C12H18BrNO — CID 117433020

IUPAC2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol
SMILESCC(C)c1cc(O)c(CCCN)cc1Br
InChIInChI=1S/C12H18BrNO/c1-8(2)10-7-12(15)9(4-3-5-14)6-11(10)13/h6-8,15H,3-5,14H2,1-2H3
InChIKeyVQAQMXNCHISCCZ-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.17
Rot. Bonds4

About 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol

2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol (PubChem CID 117433020) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol.

Molecular Properties

Compound Name2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol
PubChem CID117433020
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol
SMILESCC(C)c1cc(O)c(CCCN)cc1Br
InChIInChI=1S/C12H18BrNO/c1-8(2)10-7-12(15)9(4-3-5-14)6-11(10)13/h6-8,15H,3-5,14H2,1-2H3
InChIKeyVQAQMXNCHISCCZ-UHFFFAOYSA-N
XLogP3.17
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(3-hydroxypropyl)-5-propan-2-ylphenol
CID 117435110
2-(3-aminopropyl)-4-chloro-5-propan-2-ylphenol
CID 117328035
2-(3-aminopropyl)-4-bromo-5-fluorophenol
CID 83900240
3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid
CID 102100748
4-bromo-2-[2-(methylamino)ethyl]-5-propan-2-ylphenol
CID 84713316
2-(3-aminopropyl)-4-bromo-5-methoxyphenol
CID 117403912
2-(4-aminobutyl)-4-bromo-5-fluorophenol
CID 117409491
2-(4-aminobutan-2-yl)-4-bromo-5-propan-2-ylphenol
CID 117461466
2-(1-aminopropan-2-yl)-4-bromo-5-propan-2-ylphenol
CID 117433028
4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
CID 117419034
6-(3-aminopropyl)-4-bromo-2,3-dimethylphenol
CID 83901624
4-bromo-2-(1-hydroxypropan-2-yl)-5-propan-2-ylphenol
CID 117435150

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol?
The IUPAC name of 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol (CID 117433020) is 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol.
What is the SMILES notation for 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol?
The canonical SMILES for 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol is CC(C)c1cc(O)c(CCCN)cc1Br.
What is the InChIKey of 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol?
The InChIKey is VQAQMXNCHISCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-8(2)10-7-12(15)9(4-3-5-14)6-11(10)13/h6-8,15H,3-5,14H2,1-2H3.
What are the key properties of 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol?
2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol has a molecular weight of 272.19 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol is sourced from PubChem (CID 117433020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).