1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol

C15H22BrNO — CID 114069706

IUPAC1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol
SMILESCCCCN(c1ccc(C(C)O)c(Br)c1)C1CC1
InChIInChI=1S/C15H22BrNO/c1-3-4-9-17(12-5-6-12)13-7-8-14(11(2)18)15(16)10-13/h7-8,10-12,18H,3-6,9H2,1-2H3
InChIKeyDJIBIMJULOFFJV-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.27
Rot. Bonds6

About 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol

1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol (PubChem CID 114069706) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol
PubChem CID114069706
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol
SMILESCCCCN(c1ccc(C(C)O)c(Br)c1)C1CC1
InChIInChI=1S/C15H22BrNO/c1-3-4-9-17(12-5-6-12)13-7-8-14(11(2)18)15(16)10-13/h7-8,10-12,18H,3-6,9H2,1-2H3
InChIKeyDJIBIMJULOFFJV-UHFFFAOYSA-N
XLogP4.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[cyclobutyl(3-hydroxypropyl)amino]-2-(1-hydroxyethyl)phenol
CID 102864148
3-[3-chloro-N-cyclobutyl-4-(1-hydroxyethyl)anilino]propan-1-ol
CID 102864101
2-amino-5-[butyl(cyclopropyl)amino]benzoic acid
CID 61443820
1-[2-chloro-4-[cyclopropyl(3-methylbutyl)amino]phenyl]ethanol
CID 78992152
(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol
CID 114069882
1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
CID 114069779
1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol
CID 114069658
1-[4-[butyl(cyclopropyl)amino]-3-chlorophenyl]ethanol
CID 62909882
1-N,3-N-dibutyl-1-N,3-N-dicyclohexylbenzene-1,3-diamine
CID 69065368
[4-bromo-2-[butyl(cyclopropyl)amino]phenyl]methanol
CID 61445229
N-butyl-N-cyclopropyl-3-methyl-4-(methylaminomethyl)aniline
CID 62136236
6-(1-aminoethyl)-N-butyl-N-cyclopropylpyridin-3-amine
CID 83122501

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol?
The IUPAC name of 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol (CID 114069706) is 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol is CCCCN(c1ccc(C(C)O)c(Br)c1)C1CC1.
What is the InChIKey of 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol?
The InChIKey is DJIBIMJULOFFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-4-9-17(12-5-6-12)13-7-8-14(11(2)18)15(16)10-13/h7-8,10-12,18H,3-6,9H2,1-2H3.
What are the key properties of 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol?
1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol has a molecular weight of 312.25 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol is sourced from PubChem (CID 114069706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).