4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane

C27H29Cl3N6O4 — CID 159234569

IUPAC4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane
SMILESC.CNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(N)c(Cl)c2)ccn1.Nc1ccc(O)cc1Cl
InChIInChI=1S/C13H12ClN3O2.C7H7ClN2O.C6H6ClNO.CH4/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8;1-9-7(11)6-4-5(8)2-3-10-6;7-5-3-4(9)1-2-6(5)8;/h2-7H,15H2,1H3,(H,16,18);2-4H,1H3,(H,9,11);1-3,9H,8H2;1H4
InChIKeyKTHUCHLTPDVZIV-UHFFFAOYSA-N
MW607.93 g/mol
LogP5.83
Rot. Bonds4

About 4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane

4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane (PubChem CID 159234569) has the molecular formula C27H29Cl3N6O4 and a molecular weight of 607.93 g/mol. Its IUPAC name is 4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane.

Molecular Properties

Compound Name4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane
PubChem CID159234569
Molecular FormulaC27H29Cl3N6O4
Molecular Weight607.93 g/mol
Exact Mass606.13
IUPAC Name4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane
SMILESC.CNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(N)c(Cl)c2)ccn1.Nc1ccc(O)cc1Cl
InChIInChI=1S/C13H12ClN3O2.C7H7ClN2O.C6H6ClNO.CH4/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8;1-9-7(11)6-4-5(8)2-3-10-6;7-5-3-4(9)1-2-6(5)8;/h2-7H,15H2,1H3,(H,16,18);2-4H,1H3,(H,9,11);1-3,9H,8H2;1H4
InChIKeyKTHUCHLTPDVZIV-UHFFFAOYSA-N
XLogP5.83
TPSA165.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.93
LogP ≤ 55.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-methylphenoxy)-N-methylpyridine-2-carboxamide;hydrochloride
CID 66746840
4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol
CID 161086113
4-(4-amino-3-chlorophenoxy)-N,N-dimethylpyridine-2-carboxamide
CID 62113277
4-[4-[(4-hydroxyphenyl)diazenyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 165438064
4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;methyl 4-(4-aminophenoxy)pyridine-2-carboxylate
CID 162090161
4-(4-amino-3-chlorophenoxy)pyridin-2-amine
CID 22936798
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051
4-[4-(1-aminoethenyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 142886612
4-(2-aminoquinolin-6-yl)oxy-N-methylpyridine-2-carboxamide
CID 71019360
4-(4-chlorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
CID 141417735
4-(4-aminocyclohexa-1,3-dien-1-yl)oxy-N-methylpyridine-2-carboxamide
CID 163446096
4-[4-[N-carbamoyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]phenoxy]-N-methylpyridine-2-carboxamide
CID 23614583

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane?
The IUPAC name of 4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane (CID 159234569) is 4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane.
What is the SMILES notation for 4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane?
The canonical SMILES for 4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane is C.CNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(N)c(Cl)c2)ccn1.Nc1ccc(O)cc1Cl.
What is the InChIKey of 4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane?
The InChIKey is KTHUCHLTPDVZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2.C7H7ClN2O.C6H6ClNO.CH4/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8;1-9-7(11)6-4-5(8)2-3-10-6;7-5-3-4(9)1-2-6(5)8;/h2-7H,15H2,1H3,(H,16,18);2-4H,1H3,(H,9,11);1-3,9H,8H2;1H4.
What are the key properties of 4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane?
4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane has a molecular weight of 607.93 g/mol, XLogP of 5.83, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane is sourced from PubChem (CID 159234569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).