3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol

C16H18ClN3O2 — CID 101494589

IUPAC3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol
SMILESCN(CC(O)CO)c1ccc(/N=N/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H18ClN3O2/c1-20(10-16(22)11-21)15-8-6-14(7-9-15)19-18-13-4-2-12(17)3-5-13/h2-9,16,21-22H,10-11H2,1H3/b19-18+
InChIKeyDFXXESBLDJWRIF-VHEBQXMUSA-N
MW319.79 g/mol
LogP3.54
Rot. Bonds6

About 3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol

3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol (PubChem CID 101494589) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol
PubChem CID101494589
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol
SMILESCN(CC(O)CO)c1ccc(/N=N/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H18ClN3O2/c1-20(10-16(22)11-21)15-8-6-14(7-9-15)19-18-13-4-2-12(17)3-5-13/h2-9,16,21-22H,10-11H2,1H3/b19-18+
InChIKeyDFXXESBLDJWRIF-VHEBQXMUSA-N
XLogP3.54
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol
CID 112514513
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
4-[[4-[(4-chlorophenyl)diazenyl]phenyl]diazenyl]-N-hexyl-N-methylaniline
CID 71322374
4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline
CID 139970905
3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol
CID 115122056
5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
CID 3555137
(2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
CID 7353634
4-[[2-chloro-2-(4-chlorophenyl)ethyl]-methylamino]phenol
CID 82214480
4-amino-1-(3,4-difluoro-N-methylanilino)butan-2-ol
CID 117039096
3-amino-4-(4-chloro-N-methylanilino)butanoic acid
CID 115241545
6-[2,3-dihydroxypropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115122051
N'-(4-chlorophenyl)-2-methoxy-N'-methylpropane-1,3-diamine
CID 105486100

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol?
The IUPAC name of 3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol (CID 101494589) is 3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol?
The canonical SMILES for 3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol is CN(CC(O)CO)c1ccc(/N=N/c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol?
The InChIKey is DFXXESBLDJWRIF-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-20(10-16(22)11-21)15-8-6-14(7-9-15)19-18-13-4-2-12(17)3-5-13/h2-9,16,21-22H,10-11H2,1H3/b19-18+.
What are the key properties of 3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol?
3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol has a molecular weight of 319.79 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol is sourced from PubChem (CID 101494589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).