(2-amino-4-bromoanilino)-ethylcarbamic acid

C9H12BrN3O2 — CID 174751158

IUPAC(2-amino-4-bromoanilino)-ethylcarbamic acid
SMILESCCN(Nc1ccc(Br)cc1N)C(=O)O
InChIInChI=1S/C9H12BrN3O2/c1-2-13(9(14)15)12-8-4-3-6(10)5-7(8)11/h3-5,12H,2,11H2,1H3,(H,14,15)
InChIKeyOGUXYYWKQFCULI-UHFFFAOYSA-N
MW274.12 g/mol
LogP2.36
Rot. Bonds3

About (2-amino-4-bromoanilino)-ethylcarbamic acid

(2-amino-4-bromoanilino)-ethylcarbamic acid (PubChem CID 174751158) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is (2-amino-4-bromoanilino)-ethylcarbamic acid.

Molecular Properties

Compound Name(2-amino-4-bromoanilino)-ethylcarbamic acid
PubChem CID174751158
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name(2-amino-4-bromoanilino)-ethylcarbamic acid
SMILESCCN(Nc1ccc(Br)cc1N)C(=O)O
InChIInChI=1S/C9H12BrN3O2/c1-2-13(9(14)15)12-8-4-3-6(10)5-7(8)11/h3-5,12H,2,11H2,1H3,(H,14,15)
InChIKeyOGUXYYWKQFCULI-UHFFFAOYSA-N
XLogP2.36
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-amino-4-bromophenyl)-2-chloroacetamide
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N-(2-amino-4-bromophenyl)nonanamide
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N-(2-amino-4-bromophenyl)-2-ethylhexanamide
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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromoanilino)-ethylcarbamic acid?
The IUPAC name of (2-amino-4-bromoanilino)-ethylcarbamic acid (CID 174751158) is (2-amino-4-bromoanilino)-ethylcarbamic acid.
What is the SMILES notation for (2-amino-4-bromoanilino)-ethylcarbamic acid?
The canonical SMILES for (2-amino-4-bromoanilino)-ethylcarbamic acid is CCN(Nc1ccc(Br)cc1N)C(=O)O.
What is the InChIKey of (2-amino-4-bromoanilino)-ethylcarbamic acid?
The InChIKey is OGUXYYWKQFCULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-2-13(9(14)15)12-8-4-3-6(10)5-7(8)11/h3-5,12H,2,11H2,1H3,(H,14,15).
What are the key properties of (2-amino-4-bromoanilino)-ethylcarbamic acid?
(2-amino-4-bromoanilino)-ethylcarbamic acid has a molecular weight of 274.12 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromoanilino)-ethylcarbamic acid is sourced from PubChem (CID 174751158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).