5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline

C14H18BrN5 — CID 107874058

IUPAC5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1c(N)cc(Br)cc1-c1nnnn1C(C)C1CCC1
InChIInChI=1S/C14H18BrN5/c1-8-12(6-11(15)7-13(8)16)14-17-18-19-20(14)9(2)10-4-3-5-10/h6-7,9-10H,3-5,16H2,1-2H3
InChIKeyVQBJUOAQAQTCHQ-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.35
Rot. Bonds3

About 5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline

5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline (PubChem CID 107874058) has the molecular formula C14H18BrN5 and a molecular weight of 336.24 g/mol. Its IUPAC name is 5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline
PubChem CID107874058
Molecular FormulaC14H18BrN5
Molecular Weight336.24 g/mol
Exact Mass335.07
IUPAC Name5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1c(N)cc(Br)cc1-c1nnnn1C(C)C1CCC1
InChIInChI=1S/C14H18BrN5/c1-8-12(6-11(15)7-13(8)16)14-17-18-19-20(14)9(2)10-4-3-5-10/h6-7,9-10H,3-5,16H2,1-2H3
InChIKeyVQBJUOAQAQTCHQ-UHFFFAOYSA-N
XLogP3.35
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.35
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

5-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706416
5-[1-(1-cyclopentylethyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706366
5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 107874014
5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874013
3-[1-(1-cyclohexylethyl)tetrazol-5-yl]-4-methylaniline
CID 62406509
3-[1-(1-cyclopentylethyl)tetrazol-5-yl]-4-fluoro-5-methylaniline
CID 103298181
5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874009
4-[1-(1-cyclopropylethyl)tetrazol-5-yl]-2-methylaniline
CID 61376822
5-bromo-2-methyl-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
CID 107873997
5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 107873995
3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline
CID 61376821
5-bromo-2-methyl-3-[1-(1-oxothian-4-yl)tetrazol-5-yl]aniline
CID 107874046

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline (CID 107874058) is 5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline is Cc1c(N)cc(Br)cc1-c1nnnn1C(C)C1CCC1.
What is the InChIKey of 5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is VQBJUOAQAQTCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5/c1-8-12(6-11(15)7-13(8)16)14-17-18-19-20(14)9(2)10-4-3-5-10/h6-7,9-10H,3-5,16H2,1-2H3.
What are the key properties of 5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline?
5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline has a molecular weight of 336.24 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 107874058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).