(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine

C12H15BrN4 — CID 81381613

IUPAC(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESC[C@H](NCc1cn(C)nn1)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN4/c1-9(10-4-3-5-11(13)6-10)14-7-12-8-17(2)16-15-12/h3-6,8-9,14H,7H2,1-2H3/t9-/m0/s1
InChIKeyYLPAQWHMFBHLNE-VIFPVBQESA-N
MW295.18 g/mol
LogP2.43
Rot. Bonds4

About (1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine

(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 81381613) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
PubChem CID81381613
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESC[C@H](NCc1cn(C)nn1)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN4/c1-9(10-4-3-5-11(13)6-10)14-7-12-8-17(2)16-15-12/h3-6,8-9,14H,7H2,1-2H3/t9-/m0/s1
InChIKeyYLPAQWHMFBHLNE-VIFPVBQESA-N
XLogP2.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81372814
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
(1R)-1-(3-bromophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82865696
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755414
(1R)-1-(3-bromophenyl)-N-[(5-bromo-2-pyridinyl)methyl]ethanamine
CID 81381332
(1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 83090492
1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43673323
1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62756861
(1R)-1-(3-bromophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 81382454
(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 81376018
(1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 104862921

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine (CID 81381613) is (1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine is C[C@H](NCc1cn(C)nn1)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is YLPAQWHMFBHLNE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN4/c1-9(10-4-3-5-11(13)6-10)14-7-12-8-17(2)16-15-12/h3-6,8-9,14H,7H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 295.18 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 81381613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).