N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine

C13H17BrFN5 — CID 107049735

IUPACN-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1nnn(C)n1)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFN5/c1-3-4-16-12(8-13-17-19-20(2)18-13)9-5-10(14)7-11(15)6-9/h5-7,12,16H,3-4,8H2,1-2H3
InChIKeyDCENHLFYGDWWJD-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.40
Rot. Bonds6

About N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine

N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine (PubChem CID 107049735) has the molecular formula C13H17BrFN5 and a molecular weight of 342.22 g/mol. Its IUPAC name is N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
PubChem CID107049735
Molecular FormulaC13H17BrFN5
Molecular Weight342.22 g/mol
Exact Mass341.07
IUPAC NameN-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1nnn(C)n1)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFN5/c1-3-4-16-12(8-13-17-19-20(2)18-13)9-5-10(14)7-11(15)6-9/h5-7,12,16H,3-4,8H2,1-2H3
InChIKeyDCENHLFYGDWWJD-UHFFFAOYSA-N
XLogP2.40
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,5-dibromophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107978041
N-[1-(3-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107048347
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107051286
1-(3-bromophenyl)-N-ethyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107048532
N-[1-(4-ethoxyphenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107064889
N-[1-(3-bromo-5-fluorophenyl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 83175760
N-[1-(3-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 66423667
N-[1-(3-bromo-5-fluorophenyl)-2-methoxyethyl]propan-1-amine
CID 79574917
N-[1-(3-bromo-5-fluorophenyl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 112643264
N-[1-(4-methoxy-3-methylphenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107050578
N-[1-(5-chlorofuran-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107065126
N-[1-(3-bromo-5-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
CID 66425252

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine (CID 107049735) is N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine is CCCNC(Cc1nnn(C)n1)c1cc(F)cc(Br)c1.
What is the InChIKey of N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
The InChIKey is DCENHLFYGDWWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN5/c1-3-4-16-12(8-13-17-19-20(2)18-13)9-5-10(14)7-11(15)6-9/h5-7,12,16H,3-4,8H2,1-2H3.
What are the key properties of N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine?
N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine has a molecular weight of 342.22 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-5-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107049735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).