1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol

C20H26ClN5O — CID 168639242

IUPAC1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NCC(O)CCl)cc3n2)cc1
InChIInChI=1S/C20H26ClN5O/c1-4-25(5-2)15-6-8-16(9-7-15)26-23-19-10-14(3)18(11-20(19)24-26)22-13-17(27)12-21/h6-11,17,22,27H,4-5,12-13H2,1-3H3
InChIKeyZEKOPUXDFUSGCX-UHFFFAOYSA-N
MW387.92 g/mol
LogP3.59
Rot. Bonds8

About 1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol

1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol (PubChem CID 168639242) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol
PubChem CID168639242
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NCC(O)CCl)cc3n2)cc1
InChIInChI=1S/C20H26ClN5O/c1-4-25(5-2)15-6-8-16(9-7-15)26-23-19-10-14(3)18(11-20(19)24-26)22-13-17(27)12-21/h6-11,17,22,27H,4-5,12-13H2,1-3H3
InChIKeyZEKOPUXDFUSGCX-UHFFFAOYSA-N
XLogP3.59
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
CID 168595625
3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
CID 168596736
3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
CID 168595623
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-phenylbenzamide
CID 23097353
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]thiophene-2-carboxamide
CID 2211703
3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558631
2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
CID 3820209
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide
CID 23097612
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 23099238

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol (CID 168639242) is 1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol is CCN(CC)c1ccc(-n2nc3cc(C)c(NCC(O)CCl)cc3n2)cc1.
What is the InChIKey of 1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol?
The InChIKey is ZEKOPUXDFUSGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-4-25(5-2)15-6-8-16(9-7-15)26-23-19-10-14(3)18(11-20(19)24-26)22-13-17(27)12-21/h6-11,17,22,27H,4-5,12-13H2,1-3H3.
What are the key properties of 1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol?
1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol has a molecular weight of 387.92 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol is sourced from PubChem (CID 168639242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).