4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline

C19H22BrN5 — CID 98384187

IUPAC4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
SMILESCC[C@](C)(Nc1ccc(Br)cc1)c1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C19H22BrN5/c1-5-19(4,21-16-11-9-15(20)10-12-16)18-22-23-24-25(18)17-13(2)7-6-8-14(17)3/h6-12,21H,5H2,1-4H3/t19-/m0/s1
InChIKeyIHVOBZRCMFKEOG-IBGZPJMESA-N
MW400.32 g/mol
LogP4.78
Rot. Bonds5

About 4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline

4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline (PubChem CID 98384187) has the molecular formula C19H22BrN5 and a molecular weight of 400.32 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
PubChem CID98384187
Molecular FormulaC19H22BrN5
Molecular Weight400.32 g/mol
Exact Mass399.11
IUPAC Name4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
SMILESCC[C@](C)(Nc1ccc(Br)cc1)c1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C19H22BrN5/c1-5-19(4,21-16-11-9-15(20)10-12-16)18-22-23-24-25(18)17-13(2)7-6-8-14(17)3/h6-12,21H,5H2,1-4H3/t19-/m0/s1
InChIKeyIHVOBZRCMFKEOG-IBGZPJMESA-N
XLogP4.78
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline?
The IUPAC name of 4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline (CID 98384187) is 4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline.
What is the SMILES notation for 4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline?
The canonical SMILES for 4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline is CC[C@](C)(Nc1ccc(Br)cc1)c1nnnn1-c1c(C)cccc1C.
What is the InChIKey of 4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline?
The InChIKey is IHVOBZRCMFKEOG-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22BrN5/c1-5-19(4,21-16-11-9-15(20)10-12-16)18-22-23-24-25(18)17-13(2)7-6-8-14(17)3/h6-12,21H,5H2,1-4H3/t19-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline?
4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline has a molecular weight of 400.32 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline is sourced from PubChem (CID 98384187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).