2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol

C16H23BrN2O — CID 102771931

IUPAC2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C16H23BrN2O/c1-2-7-19(8-9-20)12-14-4-3-13(10-16(14)17)11-18-15-5-6-15/h2-4,10,15,18,20H,1,5-9,11-12H2
InChIKeyJZJMSVLSVKLAPJ-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.68
Rot. Bonds9

About 2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol

2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol (PubChem CID 102771931) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol.

Molecular Properties

Compound Name2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol
PubChem CID102771931
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C16H23BrN2O/c1-2-7-19(8-9-20)12-14-4-3-13(10-16(14)17)11-18-15-5-6-15/h2-4,10,15,18,20H,1,5-9,11-12H2
InChIKeyJZJMSVLSVKLAPJ-UHFFFAOYSA-N
XLogP2.68
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102771942
N-[[3-bromo-4-[[ethyl(propyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102769498
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-prop-2-enylpropan-1-amine
CID 102771722
N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 102771134
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
CID 103340393
N-[[3-bromo-4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102770756
N-[[3-bromo-4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102771678
N-[[3-bromo-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102769676
N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-3-bromophenyl]methyl]ethanamine
CID 102771251
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]cyclopropanamine
CID 102773946
2-[(4-propan-2-ylphenyl)methyl-prop-2-enylamino]ethanol
CID 115631692
N-[[3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]phenyl]methyl]cyclopropanamine
CID 102773650

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol?
The IUPAC name of 2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol (CID 102771931) is 2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol.
What is the SMILES notation for 2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol?
The canonical SMILES for 2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol is C=CCN(CCO)Cc1ccc(CNC2CC2)cc1Br.
What is the InChIKey of 2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol?
The InChIKey is JZJMSVLSVKLAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-2-7-19(8-9-20)12-14-4-3-13(10-16(14)17)11-18-15-5-6-15/h2-4,10,15,18,20H,1,5-9,11-12H2.
What are the key properties of 2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol?
2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol has a molecular weight of 339.28 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol is sourced from PubChem (CID 102771931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).