2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol

C14H23BrN2O — CID 104552856

IUPAC2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(Br)cc1N(C)C(C)CO
InChIInChI=1S/C14H23BrN2O/c1-4-7-16-9-12-5-6-13(15)8-14(12)17(3)11(2)10-18/h5-6,8,11,16,18H,4,7,9-10H2,1-3H3
InChIKeyWJBMDJJAWJPEDB-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.77
Rot. Bonds7

About 2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol

2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol (PubChem CID 104552856) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol
PubChem CID104552856
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC Name2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(Br)cc1N(C)C(C)CO
InChIInChI=1S/C14H23BrN2O/c1-4-7-16-9-12-5-6-13(15)8-14(12)17(3)11(2)10-18/h5-6,8,11,16,18H,4,7,9-10H2,1-3H3
InChIKeyWJBMDJJAWJPEDB-UHFFFAOYSA-N
XLogP2.77
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.77
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

5-bromo-N-methyl-N-pentan-3-yl-2-(propylaminomethyl)aniline
CID 43571422
5-bromo-N-butan-2-yl-N-methyl-2-(methylaminomethyl)aniline
CID 43281950
5-bromo-2-(bromomethyl)-N-methyl-N-pentan-2-ylaniline
CID 107080465
5-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 63553418
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol
CID 104552800
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol
CID 102864710
5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 43527761
5-bromo-N-methyl-2-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488935
2-[5-bromo-2-(ethylaminomethyl)-N-propylanilino]ethanol
CID 61424896
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol?
The IUPAC name of 2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol (CID 104552856) is 2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol.
What is the SMILES notation for 2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol?
The canonical SMILES for 2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol is CCCNCc1ccc(Br)cc1N(C)C(C)CO.
What is the InChIKey of 2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol?
The InChIKey is WJBMDJJAWJPEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-4-7-16-9-12-5-6-13(15)8-14(12)17(3)11(2)10-18/h5-6,8,11,16,18H,4,7,9-10H2,1-3H3.
What are the key properties of 2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol?
2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol has a molecular weight of 315.26 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol is sourced from PubChem (CID 104552856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).