[2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid

C12H16N4O2 — CID 18613083

IUPAC[2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid
SMILESCCN(CC)c1cc(NC(=O)O)c(N)cc1C#N
InChIInChI=1S/C12H16N4O2/c1-3-16(4-2)11-6-10(15-12(17)18)9(14)5-8(11)7-13/h5-6,15H,3-4,14H2,1-2H3,(H,17,18)
InChIKeyYNGAXAKKTQWTRP-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.08
Rot. Bonds4

About [2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid

[2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid (PubChem CID 18613083) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is [2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid
PubChem CID18613083
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name[2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid
SMILESCCN(CC)c1cc(NC(=O)O)c(N)cc1C#N
InChIInChI=1S/C12H16N4O2/c1-3-16(4-2)11-6-10(15-12(17)18)9(14)5-8(11)7-13/h5-6,15H,3-4,14H2,1-2H3,(H,17,18)
InChIKeyYNGAXAKKTQWTRP-UHFFFAOYSA-N
XLogP2.08
TPSA102.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-cyano-5-(dimethylamino)phenyl]carbamic acid
CID 18613416
[2-amino-4-cyano-5-[methyl(propan-2-yl)amino]phenyl]carbamic acid
CID 18613467
(2-amino-4-cyano-5-morpholin-4-ylphenyl)carbamic acid
CID 18548746
[2-amino-4-chloro-5-[methyl(propyl)amino]phenyl]carbamic acid
CID 18613380
[2-amino-5-[bis(3-methoxy-3-oxopropyl)amino]-4-methoxyphenyl]carbamic acid
CID 167055796
2-(4-bromo-2-cyano-N-ethylanilino)acetamide
CID 103102407
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834
4-(diethylamino)-6-methylpyridine-3-carbonitrile
CID 82375941
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500
5-amino-2-(diethylamino)furan-3-carbonitrile
CID 69333985
2-amino-4,5-diethylbenzonitrile
CID 91354331

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid?
The IUPAC name of [2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid (CID 18613083) is [2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid.
What is the SMILES notation for [2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid?
The canonical SMILES for [2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid is CCN(CC)c1cc(NC(=O)O)c(N)cc1C#N.
What is the InChIKey of [2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid?
The InChIKey is YNGAXAKKTQWTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-16(4-2)11-6-10(15-12(17)18)9(14)5-8(11)7-13/h5-6,15H,3-4,14H2,1-2H3,(H,17,18).
What are the key properties of [2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid?
[2-amino-4-cyano-5-(diethylamino)phenyl]carbamic acid has a molecular weight of 248.29 g/mol, XLogP of 2.08, 4 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-(diethylamino)phenyl]carbamic acid is sourced from PubChem (CID 18613083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).