[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol

C13H18BrNO2 — CID 114062339

IUPAC[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol
SMILESCOCCN(c1ccc(CO)cc1Br)C1CC1
InChIInChI=1S/C13H18BrNO2/c1-17-7-6-15(11-3-4-11)13-5-2-10(9-16)8-12(13)14/h2,5,8,11,16H,3-4,6-7,9H2,1H3
InChIKeyAGALHOKMLSDHAX-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.56
Rot. Bonds6

About [3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol

[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol (PubChem CID 114062339) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol
PubChem CID114062339
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol
SMILESCOCCN(c1ccc(CO)cc1Br)C1CC1
InChIInChI=1S/C13H18BrNO2/c1-17-7-6-15(11-3-4-11)13-5-2-10(9-16)8-12(13)14/h2,5,8,11,16H,3-4,6-7,9H2,1H3
InChIKeyAGALHOKMLSDHAX-UHFFFAOYSA-N
XLogP2.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

[4-[cyclopropyl(2-methoxyethyl)amino]-3-methylphenyl]methanol
CID 55040023
1-[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 62909901
3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 82804244
1-[5-bromo-2-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 82969825
4-bromo-2-N-cyclopropyl-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 65343179
2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol
CID 114062871
2-amino-4-bromo-5-[cyclopropyl(2-methoxyethyl)amino]benzamide
CID 114278288
[2-[cyclopropyl(2-methoxyethyl)amino]-6-methyl-4-pyridinyl]methanol
CID 113378741
N-cyclopropyl-2-fluoro-N-(2-methoxyethyl)-4-(methylaminomethyl)aniline
CID 54946681
N-cyclopropyl-4-[(cyclopropylamino)methyl]-N-(2-methoxyethyl)-2-methylaniline
CID 62123829
4-(2-aminopropyl)-N-cyclopropyl-N-(2-methoxyethyl)-2-methylaniline
CID 63817388
2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 114062692

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol?
The IUPAC name of [3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol (CID 114062339) is [3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol.
What is the SMILES notation for [3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol?
The canonical SMILES for [3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol is COCCN(c1ccc(CO)cc1Br)C1CC1.
What is the InChIKey of [3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol?
The InChIKey is AGALHOKMLSDHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-17-7-6-15(11-3-4-11)13-5-2-10(9-16)8-12(13)14/h2,5,8,11,16H,3-4,6-7,9H2,1H3.
What are the key properties of [3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol?
[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol has a molecular weight of 300.20 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol is sourced from PubChem (CID 114062339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).