3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline

C14H12BrN5 — CID 61410113

IUPAC3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2Cc2cccc(Br)c2)c1
InChIInChI=1S/C14H12BrN5/c15-12-5-1-3-10(7-12)9-20-14(17-18-19-20)11-4-2-6-13(16)8-11/h1-8H,9,16H2
InChIKeyKEUWLVBTYKZPRC-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.73
Rot. Bonds3

About 3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline

3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline (PubChem CID 61410113) has the molecular formula C14H12BrN5 and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
PubChem CID61410113
Molecular FormulaC14H12BrN5
Molecular Weight330.19 g/mol
Exact Mass329.03
IUPAC Name3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2Cc2cccc(Br)c2)c1
InChIInChI=1S/C14H12BrN5/c15-12-5-1-3-10(7-12)9-20-14(17-18-19-20)11-4-2-6-13(16)8-11/h1-8H,9,16H2
InChIKeyKEUWLVBTYKZPRC-UHFFFAOYSA-N
XLogP2.73
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61410344
5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]benzene-1,3-diamine
CID 61377965
2-bromo-5-[1-[(3-chlorophenyl)methyl]tetrazol-5-yl]aniline
CID 62531409
5-(1-benzyltetrazol-5-yl)-2-bromoaniline
CID 61354077
3-[5-(3-bromophenyl)tetrazol-1-yl]propan-1-amine
CID 61373336
4-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61353401
3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]aniline
CID 63338451
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354219
3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline
CID 82228486
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352616
5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline
CID 61377583
3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline
CID 114109267

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline (CID 61410113) is 3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline is Nc1cccc(-c2nnnn2Cc2cccc(Br)c2)c1.
What is the InChIKey of 3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline?
The InChIKey is KEUWLVBTYKZPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5/c15-12-5-1-3-10(7-12)9-20-14(17-18-19-20)11-4-2-6-13(16)8-11/h1-8H,9,16H2.
What are the key properties of 3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline?
3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline has a molecular weight of 330.19 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 61410113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).