[2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid

C12H16N4O2 — CID 18613467

IUPAC[2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid
SMILESCC(C)N(C)c1cc(NC(=O)O)c(N)cc1C#N
InChIInChI=1S/C12H16N4O2/c1-7(2)16(3)11-5-10(15-12(17)18)9(14)4-8(11)6-13/h4-5,7,15H,14H2,1-3H3,(H,17,18)
InChIKeyQEQWXELMGNCDLR-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.07
Rot. Bonds3

About [2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid

[2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid (PubChem CID 18613467) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is [2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid
PubChem CID18613467
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name[2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid
SMILESCC(C)N(C)c1cc(NC(=O)O)c(N)cc1C#N
InChIInChI=1S/C12H16N4O2/c1-7(2)16(3)11-5-10(15-12(17)18)9(14)4-8(11)6-13/h4-5,7,15H,14H2,1-3H3,(H,17,18)
InChIKeyQEQWXELMGNCDLR-UHFFFAOYSA-N
XLogP2.07
TPSA102.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid?
The IUPAC name of [2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid (CID 18613467) is [2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid.
What is the SMILES notation for [2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid?
The canonical SMILES for [2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid is CC(C)N(C)c1cc(NC(=O)O)c(N)cc1C#N.
What is the InChIKey of [2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid?
The InChIKey is QEQWXELMGNCDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(2)16(3)11-5-10(15-12(17)18)9(14)4-8(11)6-13/h4-5,7,15H,14H2,1-3H3,(H,17,18).
What are the key properties of [2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid?
[2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid has a molecular weight of 248.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid is sourced from PubChem (CID 18613467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).