3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid

C19H22ClN3O2 — CID 135149661

IUPAC3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid
SMILESCc1ccc(N2NN(C)c3ccc(CCC(=O)O)c(C)c32)cc1CCl
InChIInChI=1S/C19H22ClN3O2/c1-12-4-7-16(10-15(12)11-20)23-19-13(2)14(6-9-18(24)25)5-8-17(19)22(3)21-23/h4-5,7-8,10,21H,6,9,11H2,1-3H3,(H,24,25)
InChIKeyHJRCDXCAQKSTOU-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.07
Rot. Bonds5

About 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid

3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid (PubChem CID 135149661) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid
PubChem CID135149661
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid
SMILESCc1ccc(N2NN(C)c3ccc(CCC(=O)O)c(C)c32)cc1CCl
InChIInChI=1S/C19H22ClN3O2/c1-12-4-7-16(10-15(12)11-20)23-19-13(2)14(6-9-18(24)25)5-8-17(19)22(3)21-23/h4-5,7-8,10,21H,6,9,11H2,1-3H3,(H,24,25)
InChIKeyHJRCDXCAQKSTOU-UHFFFAOYSA-N
XLogP4.07
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 145208416
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135136804
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138865
ethyl (3S)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 135142363
ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
CID 135149461
ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
CID 135149776
Ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 145208447
Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 145208811
3-[3-Amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid
CID 155178946
(3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid
CID 155178952
3-[3-Amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid
CID 155179065
Methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 155179097

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid (CID 135149661) is 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid is Cc1ccc(N2NN(C)c3ccc(CCC(=O)O)c(C)c32)cc1CCl.
What is the InChIKey of 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid?
The InChIKey is HJRCDXCAQKSTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-12-4-7-16(10-15(12)11-20)23-19-13(2)14(6-9-18(24)25)5-8-17(19)22(3)21-23/h4-5,7-8,10,21H,6,9,11H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid?
3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid has a molecular weight of 359.86 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 135149661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).