3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride

C11H16ClN5 — CID 75418609

IUPAC3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride
SMILESCc1cc(N)ccc1-n1nnnc1C(C)C.Cl
InChIInChI=1S/C11H15N5.ClH/c1-7(2)11-13-14-15-16(11)10-5-4-9(12)6-8(10)3;/h4-7H,12H2,1-3H3;1H
InChIKeyAFXABUHHYMISMK-UHFFFAOYSA-N
MW253.74 g/mol
LogP2.10
Rot. Bonds2

About 3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride

3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride (PubChem CID 75418609) has the molecular formula C11H16ClN5 and a molecular weight of 253.74 g/mol. Its IUPAC name is 3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride
PubChem CID75418609
Molecular FormulaC11H16ClN5
Molecular Weight253.74 g/mol
Exact Mass253.11
IUPAC Name3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride
SMILESCc1cc(N)ccc1-n1nnnc1C(C)C.Cl
InChIInChI=1S/C11H15N5.ClH/c1-7(2)11-13-14-15-16(11)10-5-4-9(12)6-8(10)3;/h4-7H,12H2,1-3H3;1H
InChIKeyAFXABUHHYMISMK-UHFFFAOYSA-N
XLogP2.10
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.74
LogP ≤ 52.10
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-(chloromethyl)-1-(4-methylphenyl)-1H-1,2,3,4-tetrazole
CID 3165841
3-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 16776027
4-[1-(4-aminophenyl)-1H-tetraazol-5-yl]phenylamine
CID 852671
1-(2-Methylphenyl)-5-phenyl-1H-tetrazole
CID 2054464
1,5-bis(3-methylphenyl)-1H-1,2,3,4-tetraazole
CID 1474273
N-{1-[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]cyclohexyl}aniline
CID 2829506
5-(m-Aminophenyl)-1-isobutyl-1H-tetrazole hydrochloride
CID 3031869
Tetrazole,5-amino-1-(O-tolyl)
CID 285156
1H-Tetrazole-5-acetamide, N-(2-methylphenyl)-
CID 3054058
4-(5-Methyl-1H-Tetrazol-1-Yl)Aniline
CID 2827922
5-ethyl-1-(2-methyl-4-nitrophenyl)-1H-tetrazole
CID 3132720
2-methyl-N-{2-[1-(3-methylphenyl)-1H-tetrazol-5-yl]propan-2-yl}aniline
CID 45600291

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride?
The IUPAC name of 3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride (CID 75418609) is 3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride.
What is the SMILES notation for 3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride?
The canonical SMILES for 3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride is Cc1cc(N)ccc1-n1nnnc1C(C)C.Cl.
What is the InChIKey of 3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride?
The InChIKey is AFXABUHHYMISMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5.ClH/c1-7(2)11-13-14-15-16(11)10-5-4-9(12)6-8(10)3;/h4-7H,12H2,1-3H3;1H.
What are the key properties of 3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride?
3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride has a molecular weight of 253.74 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-propan-2-yltetrazol-1-yl)aniline;hydrochloride is sourced from PubChem (CID 75418609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).