[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine

C18H26N6O2 — CID 164908820

IUPAC[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine
SMILESCCC(C)C(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N.CNC
InChIInChI=1S/C16H19N5O2.C2H7N/c1-3-10(2)16(22)23-13-7-5-4-6-11(13)20-21-12-8-9-14(17)19-15(12)18;1-3-2/h4-10H,3H2,1-2H3,(H4,17,18,19);3H,1-2H3/b21-20+;
InChIKeyWNIIUVFONOJCBU-ANVLNOONSA-N
MW358.45 g/mol
LogP3.45
Rot. Bonds5

About [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine

[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine (PubChem CID 164908820) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine.

Molecular Properties

Compound Name[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine
PubChem CID164908820
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine
SMILESCCC(C)C(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N.CNC
InChIInChI=1S/C16H19N5O2.C2H7N/c1-3-10(2)16(22)23-13-7-5-4-6-11(13)20-21-12-8-9-14(17)19-15(12)18;1-3-2/h4-10H,3H2,1-2H3,(H4,17,18,19);3H,1-2H3/b21-20+;
InChIKeyWNIIUVFONOJCBU-ANVLNOONSA-N
XLogP3.45
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate
CID 174266374
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] acetate
CID 164909288
(2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 164909088
[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate
CID 164909063
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-3-hydroxy-2-methylpropanoate
CID 174261142
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-amino-3-methylbutanoate
CID 174265100
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
CID 164909180
[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
CID 174260658
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] formate
CID 164908675
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
CID 174260521
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361

Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine?
The IUPAC name of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine (CID 164908820) is [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine.
What is the SMILES notation for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine?
The canonical SMILES for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine is CCC(C)C(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N.CNC.
What is the InChIKey of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine?
The InChIKey is WNIIUVFONOJCBU-ANVLNOONSA-N. The full InChI is InChI=1S/C16H19N5O2.C2H7N/c1-3-10(2)16(22)23-13-7-5-4-6-11(13)20-21-12-8-9-14(17)19-15(12)18;1-3-2/h4-10H,3H2,1-2H3,(H4,17,18,19);3H,1-2H3/b21-20+;.
What are the key properties of [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine?
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine has a molecular weight of 358.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 2-methylbutanoate;N-methylmethanamine is sourced from PubChem (CID 164908820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).