N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline

C15H14BrN5 — CID 66474413

IUPACN-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline
SMILESCc1cc(CNc2cccc(-c3nn[nH]n3)c2)ccc1Br
InChIInChI=1S/C15H14BrN5/c1-10-7-11(5-6-14(10)16)9-17-13-4-2-3-12(8-13)15-18-20-21-19-15/h2-8,17H,9H2,1H3,(H,18,19,20,21)
InChIKeyHPEZUZPSAAQKCU-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.55
Rot. Bonds4

About N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline

N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline (PubChem CID 66474413) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline
PubChem CID66474413
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline
SMILESCc1cc(CNc2cccc(-c3nn[nH]n3)c2)ccc1Br
InChIInChI=1S/C15H14BrN5/c1-10-7-11(5-6-14(10)16)9-17-13-4-2-3-12(8-13)15-18-20-21-19-15/h2-8,17H,9H2,1H3,(H,18,19,20,21)
InChIKeyHPEZUZPSAAQKCU-UHFFFAOYSA-N
XLogP3.55
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline (CID 66474413) is N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline is Cc1cc(CNc2cccc(-c3nn[nH]n3)c2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline?
The InChIKey is HPEZUZPSAAQKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5/c1-10-7-11(5-6-14(10)16)9-17-13-4-2-3-12(8-13)15-18-20-21-19-15/h2-8,17H,9H2,1H3,(H,18,19,20,21).
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline?
N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline has a molecular weight of 344.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-3-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 66474413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).