3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol

C17H27BrN2O — CID 102864710

IUPAC3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(Br)cc1N(CCCO)C1CCC1
InChIInChI=1S/C17H27BrN2O/c1-2-9-19-13-14-7-8-15(18)12-17(14)20(10-4-11-21)16-5-3-6-16/h7-8,12,16,19,21H,2-6,9-11,13H2,1H3
InChIKeyOXRWOKSHADXCFA-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.69
Rot. Bonds9

About 3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol

3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol (PubChem CID 102864710) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol
PubChem CID102864710
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(Br)cc1N(CCCO)C1CCC1
InChIInChI=1S/C17H27BrN2O/c1-2-9-19-13-14-7-8-15(18)12-17(14)20(10-4-11-21)16-5-3-6-16/h7-8,12,16,19,21H,2-6,9-11,13H2,1H3
InChIKeyOXRWOKSHADXCFA-UHFFFAOYSA-N
XLogP3.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.69
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

2-[5-bromo-N-cyclobutyl-2-(ethylaminomethyl)anilino]ethanol
CID 102864917
3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol
CID 102864620
5-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 63553418
2-[5-bromo-N-cyclopropyl-2-(methylaminomethyl)anilino]ethanol
CID 54994722
[4-bromo-2-[butyl(cyclopropyl)amino]phenyl]methanol
CID 61445229
3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol
CID 102864703
5-bromo-N-butyl-N-cyclopropyl-2-[(cyclopropylamino)methyl]aniline
CID 63550990
3-[5-bromo-N-cyclobutyl-2-[1-(ethylamino)ethyl]anilino]propan-1-ol
CID 102863395
5-bromo-N-cyclohexyl-2-(ethylaminomethyl)-N-methylaniline
CID 43280842
5-bromo-N-cyclohexyl-N-ethyl-2-(methylaminomethyl)aniline
CID 43280941
2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol
CID 104552856
2-[N-cyclopropyl-4-fluoro-2-(propylaminomethyl)anilino]ethanol
CID 54994918

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol?
The IUPAC name of 3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol (CID 102864710) is 3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol.
What is the SMILES notation for 3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol?
The canonical SMILES for 3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol is CCCNCc1ccc(Br)cc1N(CCCO)C1CCC1.
What is the InChIKey of 3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol?
The InChIKey is OXRWOKSHADXCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-2-9-19-13-14-7-8-15(18)12-17(14)20(10-4-11-21)16-5-3-6-16/h7-8,12,16,19,21H,2-6,9-11,13H2,1H3.
What are the key properties of 3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol?
3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol has a molecular weight of 355.32 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol is sourced from PubChem (CID 102864710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).