3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol

C16H25BrN2O — CID 102863360

IUPAC3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol
SMILESCNC(C)c1ccc(N(CCCO)C2CCC2)c(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-12(18-2)13-7-8-16(15(17)11-13)19(9-4-10-20)14-5-3-6-14/h7-8,11-12,14,18,20H,3-6,9-10H2,1-2H3
InChIKeyHYMVFDGYWBHBTJ-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.47
Rot. Bonds7

About 3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol

3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol (PubChem CID 102863360) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol.

Molecular Properties

Compound Name3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol
PubChem CID102863360
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol
SMILESCNC(C)c1ccc(N(CCCO)C2CCC2)c(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-12(18-2)13-7-8-16(15(17)11-13)19(9-4-10-20)14-5-3-6-14/h7-8,11-12,14,18,20H,3-6,9-10H2,1-2H3
InChIKeyHYMVFDGYWBHBTJ-UHFFFAOYSA-N
XLogP3.47
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.47
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

3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol
CID 102864100
2-[2-chloro-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]ethanol
CID 102863479
2-[N-cyclobutyl-2-fluoro-4-[1-(methylamino)ethyl]anilino]ethanol
CID 102863575
2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol
CID 114062871
3-[5-bromo-N-cyclobutyl-2-[1-(ethylamino)ethyl]anilino]propan-1-ol
CID 102863395
1-[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 62909901
4-[(1R)-1-aminoethyl]-2-bromo-N-cyclohexyl-N-ethylaniline
CID 78944318
2-[2-bromo-N-cyclopentyl-4-(1-hydroxyethyl)anilino]acetamide
CID 62908195
3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile
CID 78940580
2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline
CID 55133038
3-(4-amino-N-cyclobutyl-2-fluoroanilino)propan-1-ol
CID 102859257
3-[N-cyclobutyl-2-[(propan-2-ylamino)methyl]anilino]propan-1-ol
CID 102864690

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol?
The IUPAC name of 3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol (CID 102863360) is 3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol.
What is the SMILES notation for 3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol?
The canonical SMILES for 3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol is CNC(C)c1ccc(N(CCCO)C2CCC2)c(Br)c1.
What is the InChIKey of 3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol?
The InChIKey is HYMVFDGYWBHBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-12(18-2)13-7-8-16(15(17)11-13)19(9-4-10-20)14-5-3-6-14/h7-8,11-12,14,18,20H,3-6,9-10H2,1-2H3.
What are the key properties of 3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol?
3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol has a molecular weight of 341.29 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-N-cyclobutyl-4-[1-(methylamino)ethyl]anilino]propan-1-ol is sourced from PubChem (CID 102863360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).