1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine

C13H17ClN4 — CID 154268218

IUPAC1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine
SMILESCC(C)=CC(C)(N)Cn1nc2ccc(Cl)cc2n1
InChIInChI=1S/C13H17ClN4/c1-9(2)7-13(3,15)8-18-16-11-5-4-10(14)6-12(11)17-18/h4-7H,8,15H2,1-3H3
InChIKeyGYJIFWPJPYEVPE-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.77
Rot. Bonds3

About 1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine

1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine (PubChem CID 154268218) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine.

Molecular Properties

Compound Name1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine
PubChem CID154268218
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine
SMILESCC(C)=CC(C)(N)Cn1nc2ccc(Cl)cc2n1
InChIInChI=1S/C13H17ClN4/c1-9(2)7-13(3,15)8-18-16-11-5-4-10(14)6-12(11)17-18/h4-7H,8,15H2,1-3H3
InChIKeyGYJIFWPJPYEVPE-UHFFFAOYSA-N
XLogP2.77
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine
CID 59327623
5-chloro-2-prop-2-enylbenzotriazole
CID 59327608
2-(5-chlorobenzotriazol-2-yl)acetonitrile
CID 83968956
2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole
CID 145376282
2-tert-butyl-4-(5-chlorobenzotriazol-2-yl)phenol
CID 57193432
2,3-ditert-butyl-4-(5-chlorobenzotriazol-2-yl)phenol
CID 22165805
4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol
CID 3014188
1-(2-amino-5-chlorobenzimidazol-1-yl)-2-methylpropan-2-ol
CID 127053647
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol
CID 155680078
2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol
CID 174785716
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 67294335

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine?
The IUPAC name of 1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine (CID 154268218) is 1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine.
What is the SMILES notation for 1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine?
The canonical SMILES for 1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine is CC(C)=CC(C)(N)Cn1nc2ccc(Cl)cc2n1.
What is the InChIKey of 1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine?
The InChIKey is GYJIFWPJPYEVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-9(2)7-13(3,15)8-18-16-11-5-4-10(14)6-12(11)17-18/h4-7H,8,15H2,1-3H3.
What are the key properties of 1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine?
1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine has a molecular weight of 264.76 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine is sourced from PubChem (CID 154268218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).