3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol

C15H22BrNO2 — CID 102864100

IUPAC3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol
SMILESC[C@H](O)c1ccc(N(CCCO)C2CCC2)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-11(19)12-6-7-15(14(16)10-12)17(8-3-9-18)13-4-2-5-13/h6-7,10-11,13,18-19H,2-5,8-9H2,1H3/t11-/m0/s1
InChIKeyAFWJCARXVPTHPL-NSHDSACASA-N
MW328.25 g/mol
LogP3.24
Rot. Bonds6

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

3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol (PubChem CID 102864100) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol.

Molecular Properties

Compound Name3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol
PubChem CID102864100
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol
SMILESC[C@H](O)c1ccc(N(CCCO)C2CCC2)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-11(19)12-6-7-15(14(16)10-12)17(8-3-9-18)13-4-2-5-13/h6-7,10-11,13,18-19H,2-5,8-9H2,1H3/t11-/m0/s1
InChIKeyAFWJCARXVPTHPL-NSHDSACASA-N
XLogP3.24
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.24
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-[1-(methylamino)ethyl]anilino]propan-1-ol
CID 102863360
1-[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 62909901
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
(1R)-1-[3-bromo-4-[cyclopentyl(methyl)amino]phenyl]ethanol
CID 63370691
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940583
3-[cyclobutyl-[4-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]propan-1-ol
CID 102864161
1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
CID 62912014
3-[cyclobutyl-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]propan-1-ol
CID 102864183
(1R)-1-[3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78940497
4-[(1R)-1-aminoethyl]-2-bromo-N-cyclohexyl-N-ethylaniline
CID 78944318
3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102864207

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol?
The IUPAC name of 3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol (CID 102864100) is 3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol.
What is the SMILES notation for 3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol?
The canonical SMILES for 3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol is C[C@H](O)c1ccc(N(CCCO)C2CCC2)c(Br)c1.
What is the InChIKey of 3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol?
The InChIKey is AFWJCARXVPTHPL-NSHDSACASA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(19)12-6-7-15(14(16)10-12)17(8-3-9-18)13-4-2-5-13/h6-7,10-11,13,18-19H,2-5,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol?
3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol has a molecular weight of 328.25 g/mol, XLogP of 3.24, 6 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-[(1S)-1-hydroxyethyl]anilino]propan-1-ol is sourced from PubChem (CID 102864100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).