1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine

C13H17BrN4 — CID 103522462

IUPAC1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine
SMILESCC(Cc1ccc(Br)cc1)NCCn1ccnn1
InChIInChI=1S/C13H17BrN4/c1-11(10-12-2-4-13(14)5-3-12)15-6-8-18-9-7-16-17-18/h2-5,7,9,11,15H,6,8,10H2,1H3
InChIKeyDZNDGYRZYWPRJN-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.26
Rot. Bonds6

About 1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine

1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine (PubChem CID 103522462) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine
PubChem CID103522462
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine
SMILESCC(Cc1ccc(Br)cc1)NCCn1ccnn1
InChIInChI=1S/C13H17BrN4/c1-11(10-12-2-4-13(14)5-3-12)15-6-8-18-9-7-16-17-18/h2-5,7,9,11,15H,6,8,10H2,1H3
InChIKeyDZNDGYRZYWPRJN-UHFFFAOYSA-N
XLogP2.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)-N-[2-(triazol-1-yl)ethyl]ethanamine
CID 113374917
1-(4-bromophenyl)-N-(2-pyridin-4-ylethyl)propan-2-amine
CID 103522285
1-(2-methylphenyl)-N-[2-(triazol-1-yl)ethyl]ethanamine
CID 113374915
(2R)-1-(3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine
CID 125445317
1-(4-bromophenyl)-N-(2-pyridin-2-ylethyl)propan-2-amine
CID 103522112
(E)-N-[1-(4-bromophenyl)propan-2-yl]pent-3-en-1-amine
CID 103522298
1-(4-bromophenyl)-N-[(1-propylimidazol-2-yl)methyl]propan-2-amine
CID 62956131
N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine
CID 103087520
1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine;hydrochloride
CID 18790284
N-[1-(4-bromophenyl)propan-2-yl]-5-methylsulfanylpentan-1-amine
CID 103522476
N-[1-(4-bromophenyl)propan-2-yl]-3-methoxy-3-methylbutan-1-amine
CID 106675197
N-[1-(4-bromophenyl)propan-2-yl]-2-methylprop-2-en-1-amine
CID 103522481

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine (CID 103522462) is 1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine is CC(Cc1ccc(Br)cc1)NCCn1ccnn1.
What is the InChIKey of 1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine?
The InChIKey is DZNDGYRZYWPRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-11(10-12-2-4-13(14)5-3-12)15-6-8-18-9-7-16-17-18/h2-5,7,9,11,15H,6,8,10H2,1H3.
What are the key properties of 1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine?
1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine has a molecular weight of 309.21 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[2-(triazol-1-yl)ethyl]propan-2-amine is sourced from PubChem (CID 103522462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).