N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine

C14H17BrN4 — CID 107451798

IUPACN-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCCc1cc(Br)ccc1-n1nncc1CNC1CC1
InChIInChI=1S/C14H17BrN4/c1-2-10-7-11(15)3-6-14(10)19-13(9-17-18-19)8-16-12-4-5-12/h3,6-7,9,12,16H,2,4-5,8H2,1H3
InChIKeyQBEFEWMVAMSOLK-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.84
Rot. Bonds5

About N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine

N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 107451798) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID107451798
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC NameN-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCCc1cc(Br)ccc1-n1nncc1CNC1CC1
InChIInChI=1S/C14H17BrN4/c1-2-10-7-11(15)3-6-14(10)19-13(9-17-18-19)8-16-12-4-5-12/h3,6-7,9,12,16H,2,4-5,8H2,1H3
InChIKeyQBEFEWMVAMSOLK-UHFFFAOYSA-N
XLogP2.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451270
N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451930
N-[[3-(3-ethyl-1-methylpyrazol-4-yl)triazol-4-yl]methyl]cyclopropanamine
CID 107465468
N-[[3-(2-methyl-3-pyridinyl)triazol-4-yl]methyl]cyclopropanamine
CID 112742012
N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 107451623
1-(4-bromo-2-ethylphenyl)-5-cyclopropyltriazol-4-amine
CID 81290698
N-[[3-[(5-bromo-2-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]cyclopropanamine
CID 65171963
1-(4-bromo-2-ethylphenyl)-N-ethylpyrrolidin-3-amine
CID 81288727
N-[[3-(1-propan-2-ylpyrazol-3-yl)triazol-4-yl]methyl]cyclopropanamine
CID 114250955
N-[[1-(4-bromophenyl)-5-ethylpyrazol-4-yl]methyl]cyclopropanamine
CID 66440971
N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 107451258
9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 81289517

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine (CID 107451798) is N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine is CCc1cc(Br)ccc1-n1nncc1CNC1CC1.
What is the InChIKey of N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is QBEFEWMVAMSOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c1-2-10-7-11(15)3-6-14(10)19-13(9-17-18-19)8-16-12-4-5-12/h3,6-7,9,12,16H,2,4-5,8H2,1H3.
What are the key properties of N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 321.22 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107451798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).