N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline

C20H17ClN4 — CID 40527884

IUPACN-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline
SMILESCc1ccccc1N[C@H](c1ccccc1Cl)n1nnc2ccccc21
InChIInChI=1S/C20H17ClN4/c1-14-8-2-5-11-17(14)22-20(15-9-3-4-10-16(15)21)25-19-13-7-6-12-18(19)23-24-25/h2-13,20,22H,1H3/t20-/m0/s1
InChIKeyPLJWLUXUQDCWHS-FQEVSTJZSA-N
MW348.84 g/mol
LogP5.05
Rot. Bonds4

About N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline

N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline (PubChem CID 40527884) has the molecular formula C20H17ClN4 and a molecular weight of 348.84 g/mol. Its IUPAC name is N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline
PubChem CID40527884
Molecular FormulaC20H17ClN4
Molecular Weight348.84 g/mol
Exact Mass348.11
IUPAC NameN-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline
SMILESCc1ccccc1N[C@H](c1ccccc1Cl)n1nnc2ccccc21
InChIInChI=1S/C20H17ClN4/c1-14-8-2-5-11-17(14)22-20(15-9-3-4-10-16(15)21)25-19-13-7-6-12-18(19)23-24-25/h2-13,20,22H,1H3/t20-/m0/s1
InChIKeyPLJWLUXUQDCWHS-FQEVSTJZSA-N
XLogP5.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline?
The IUPAC name of N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline (CID 40527884) is N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline.
What is the SMILES notation for N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline?
The canonical SMILES for N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline is Cc1ccccc1N[C@H](c1ccccc1Cl)n1nnc2ccccc21.
What is the InChIKey of N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline?
The InChIKey is PLJWLUXUQDCWHS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17ClN4/c1-14-8-2-5-11-17(14)22-20(15-9-3-4-10-16(15)21)25-19-13-7-6-12-18(19)23-24-25/h2-13,20,22H,1H3/t20-/m0/s1.
What are the key properties of N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline?
N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline has a molecular weight of 348.84 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-benzotriazol-1-yl-(2-chlorophenyl)methyl]-2-methylaniline is sourced from PubChem (CID 40527884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).