[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate

C14H22ClN3O2 — CID 174407189

IUPAC[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate
SMILESCCN(C)c1cc(OC(=O)NC(C)(C)C)c(N)cc1Cl
InChIInChI=1S/C14H22ClN3O2/c1-6-18(5)11-8-12(10(16)7-9(11)15)20-13(19)17-14(2,3)4/h7-8H,6,16H2,1-5H3,(H,17,19)
InChIKeyQCPHACUMBIPNNJ-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.27
Rot. Bonds3

About [2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate

[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate (PubChem CID 174407189) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is [2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate
PubChem CID174407189
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate
SMILESCCN(C)c1cc(OC(=O)NC(C)(C)C)c(N)cc1Cl
InChIInChI=1S/C14H22ClN3O2/c1-6-18(5)11-8-12(10(16)7-9(11)15)20-13(19)17-14(2,3)4/h7-8H,6,16H2,1-5H3,(H,17,19)
InChIKeyQCPHACUMBIPNNJ-UHFFFAOYSA-N
XLogP3.27
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.27
H-Bond Donors ≤ 52
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-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate?
The IUPAC name of [2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate (CID 174407189) is [2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate is CCN(C)c1cc(OC(=O)NC(C)(C)C)c(N)cc1Cl.
What is the InChIKey of [2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate?
The InChIKey is QCPHACUMBIPNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-6-18(5)11-8-12(10(16)7-9(11)15)20-13(19)17-14(2,3)4/h7-8H,6,16H2,1-5H3,(H,17,19).
What are the key properties of [2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate?
[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate has a molecular weight of 299.80 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 174407189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).