2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol

C13H20BrNO2 — CID 114266685

IUPAC2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol
SMILESCCCNCc1ccc(OC(C)CO)c(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-3-6-15-8-11-4-5-13(12(14)7-11)17-10(2)9-16/h4-5,7,10,15-16H,3,6,8-9H2,1-2H3
InChIKeyQITIHHYGLNKIFH-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.71
Rot. Bonds7

About 2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol

2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol (PubChem CID 114266685) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol
PubChem CID114266685
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol
SMILESCCCNCc1ccc(OC(C)CO)c(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-3-6-15-8-11-4-5-13(12(14)7-11)17-10(2)9-16/h4-5,7,10,15-16H,3,6,8-9H2,1-2H3
InChIKeyQITIHHYGLNKIFH-UHFFFAOYSA-N
XLogP2.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate
CID 63046203
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
N-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]ethanamine
CID 63045683
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
N-[(4-methoxy-3-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890766
N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine
CID 63045158
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 114013330
N-[(3-bromo-4-cyclopentyloxyphenyl)methyl]propan-1-amine
CID 63045521
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol?
The IUPAC name of 2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol (CID 114266685) is 2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol.
What is the SMILES notation for 2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol?
The canonical SMILES for 2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol is CCCNCc1ccc(OC(C)CO)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol?
The InChIKey is QITIHHYGLNKIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-3-6-15-8-11-4-5-13(12(14)7-11)17-10(2)9-16/h4-5,7,10,15-16H,3,6,8-9H2,1-2H3.
What are the key properties of 2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol?
2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol is sourced from PubChem (CID 114266685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).