2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine

C23H22Cl2N4 — CID 53391443

IUPAC2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine
SMILESClCCN(CCn1nnc2ccccc21)C(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2N4/c24-14-15-28(16-17-29-22-9-5-4-8-21(22)26-27-29)23(18-6-2-1-3-7-18)19-10-12-20(25)13-11-19/h1-13,23H,14-17H2
InChIKeyGDXBDFCQESMYQX-UHFFFAOYSA-N
MW425.36 g/mol
LogP5.42
Rot. Bonds8

About 2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine

2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine (PubChem CID 53391443) has the molecular formula C23H22Cl2N4 and a molecular weight of 425.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine
PubChem CID53391443
Molecular FormulaC23H22Cl2N4
Molecular Weight425.36 g/mol
Exact Mass424.12
IUPAC Name2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine
SMILESClCCN(CCn1nnc2ccccc21)C(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2N4/c24-14-15-28(16-17-29-22-9-5-4-8-21(22)26-27-29)23(18-6-2-1-3-7-18)19-10-12-20(25)13-11-19/h1-13,23H,14-17H2
InChIKeyGDXBDFCQESMYQX-UHFFFAOYSA-N
XLogP5.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropropyl)benzotriazole
CID 5243938
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine
CID 141251658
4-(benzotriazol-1-yl)-2-phenylbutanal
CID 91092912
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
CID 43057973
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
1-[2-[(2,5-dichlorophenyl)methoxy]-2-phenylethyl]benzotriazole
CID 123972162
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate
CID 126190169
1-(2-methoxy-2-phenylethyl)benzotriazole
CID 3740185

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine (CID 53391443) is 2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine is ClCCN(CCn1nnc2ccccc21)C(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine?
The InChIKey is GDXBDFCQESMYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4/c24-14-15-28(16-17-29-22-9-5-4-8-21(22)26-27-29)23(18-6-2-1-3-7-18)19-10-12-20(25)13-11-19/h1-13,23H,14-17H2.
What are the key properties of 2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine?
2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine has a molecular weight of 425.36 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine is sourced from PubChem (CID 53391443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).