(2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C13H17BrN4 — CID 95902252

IUPAC(2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCc1cc(CN[C@@H](C)Cn2cncn2)ccc1Br
InChIInChI=1S/C13H17BrN4/c1-10-5-12(3-4-13(10)14)6-16-11(2)7-18-9-15-8-17-18/h3-5,8-9,11,16H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyDYUVOGWBELZHAA-NSHDSACASA-N
MW309.21 g/mol
LogP2.53
Rot. Bonds5

About (2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

(2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 95902252) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is (2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID95902252
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name(2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCc1cc(CN[C@@H](C)Cn2cncn2)ccc1Br
InChIInChI=1S/C13H17BrN4/c1-10-5-12(3-4-13(10)14)6-16-11(2)7-18-9-15-8-17-18/h3-5,8-9,11,16H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyDYUVOGWBELZHAA-NSHDSACASA-N
XLogP2.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(pyridin-4-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 115595990
N-[(4-imidazol-1-ylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 86854994
(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine
CID 104867673
N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine
CID 115668235
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
CID 66472384
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406056
(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 129369537
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpentan-3-amine
CID 66472030
(2S)-1-pyrazol-1-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 95273102
(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 51683999
N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691104

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of (2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 95902252) is (2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for (2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for (2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is Cc1cc(CN[C@@H](C)Cn2cncn2)ccc1Br.
What is the InChIKey of (2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is DYUVOGWBELZHAA-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN4/c1-10-5-12(3-4-13(10)14)6-16-11(2)7-18-9-15-8-17-18/h3-5,8-9,11,16H,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
(2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 309.21 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 95902252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).