2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol

C14H21BrN2O — CID 114062871

IUPAC2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol
SMILESCNCc1ccc(N(CCO)C2CCC2)c(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-16-10-11-5-6-14(13(15)9-11)17(7-8-18)12-3-2-4-12/h5-6,9,12,16,18H,2-4,7-8,10H2,1H3
InChIKeyPEXNELATCYZDBE-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.52
Rot. Bonds6

About 2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol

2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol (PubChem CID 114062871) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol
PubChem CID114062871
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol
SMILESCNCc1ccc(N(CCO)C2CCC2)c(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-16-10-11-5-6-14(13(15)9-11)17(7-8-18)12-3-2-4-12/h5-6,9,12,16,18H,2-4,7-8,10H2,1H3
InChIKeyPEXNELATCYZDBE-UHFFFAOYSA-N
XLogP2.52
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline
CID 114062715
2-[N-cyclopropyl-2-methyl-4-(methylaminomethyl)anilino]ethanol
CID 62123664
2-[N-cyclopropyl-2-fluoro-4-(methylaminomethyl)anilino]ethanol
CID 54995402
2-[N-cyclopentyl-4-(methylaminomethyl)anilino]ethanol
CID 54994543
2-[N-cyclobutyl-4-methyl-2-(methylaminomethyl)anilino]ethanol
CID 114055126
1-[3-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 55132262
2-[5-bromo-N-cyclopropyl-2-(methylaminomethyl)anilino]ethanol
CID 54994722
2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 114062692
2-[N-cyclopentyl-2,6-difluoro-4-(methylaminomethyl)anilino]ethanol
CID 63076112
3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol
CID 102863360
[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol
CID 114062339
3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide
CID 102863047

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol?
The IUPAC name of 2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol (CID 114062871) is 2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol.
What is the SMILES notation for 2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol?
The canonical SMILES for 2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol is CNCc1ccc(N(CCO)C2CCC2)c(Br)c1.
What is the InChIKey of 2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol?
The InChIKey is PEXNELATCYZDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-16-10-11-5-6-14(13(15)9-11)17(7-8-18)12-3-2-4-12/h5-6,9,12,16,18H,2-4,7-8,10H2,1H3.
What are the key properties of 2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol?
2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol has a molecular weight of 313.24 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol is sourced from PubChem (CID 114062871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).