4-amino-N-(2-aminoethyl)-2-bromobenzamide

C9H12BrN3O — CID 110487153

IUPAC4-amino-N-(2-aminoethyl)-2-bromobenzamide
SMILESNCCNC(=O)c1ccc(N)cc1Br
InChIInChI=1S/C9H12BrN3O/c10-8-5-6(12)1-2-7(8)9(14)13-4-3-11/h1-2,5H,3-4,11-12H2,(H,13,14)
InChIKeyIDPKBPKWVGRCPQ-UHFFFAOYSA-N
MW258.12 g/mol
LogP0.72
Rot. Bonds3

About 4-amino-N-(2-aminoethyl)-2-bromobenzamide

4-amino-N-(2-aminoethyl)-2-bromobenzamide (PubChem CID 110487153) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 4-amino-N-(2-aminoethyl)-2-bromobenzamide.

Molecular Properties

Compound Name4-amino-N-(2-aminoethyl)-2-bromobenzamide
PubChem CID110487153
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name4-amino-N-(2-aminoethyl)-2-bromobenzamide
SMILESNCCNC(=O)c1ccc(N)cc1Br
InChIInChI=1S/C9H12BrN3O/c10-8-5-6(12)1-2-7(8)9(14)13-4-3-11/h1-2,5H,3-4,11-12H2,(H,13,14)
InChIKeyIDPKBPKWVGRCPQ-UHFFFAOYSA-N
XLogP0.72
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-aminopropyl)-2-bromobenzamide
CID 110487161
N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide
CID 61031991
2,4-dibromo-N-(2-bromoethyl)benzamide
CID 107941215
5-amino-2-bromo-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 62635721
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
5-amino-2-bromo-N-hex-5-ynylbenzamide
CID 114158305
4-amino-N-[2-(2-aminoethoxy)ethyl]-2-methylbenzamide
CID 167303302
4-amino-N-[3-(ethylamino)-3-oxopropyl]-2-fluorobenzamide
CID 113409457
(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006881
4-amino-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63980672
N-(3-aminopropyl)-2,5-dibromobenzamide
CID 114368344
2,4-dibromo-N-(2-methoxyethyl)benzamide
CID 103882043

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-aminoethyl)-2-bromobenzamide?
The IUPAC name of 4-amino-N-(2-aminoethyl)-2-bromobenzamide (CID 110487153) is 4-amino-N-(2-aminoethyl)-2-bromobenzamide.
What is the SMILES notation for 4-amino-N-(2-aminoethyl)-2-bromobenzamide?
The canonical SMILES for 4-amino-N-(2-aminoethyl)-2-bromobenzamide is NCCNC(=O)c1ccc(N)cc1Br.
What is the InChIKey of 4-amino-N-(2-aminoethyl)-2-bromobenzamide?
The InChIKey is IDPKBPKWVGRCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c10-8-5-6(12)1-2-7(8)9(14)13-4-3-11/h1-2,5H,3-4,11-12H2,(H,13,14).
What are the key properties of 4-amino-N-(2-aminoethyl)-2-bromobenzamide?
4-amino-N-(2-aminoethyl)-2-bromobenzamide has a molecular weight of 258.12 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-aminoethyl)-2-bromobenzamide is sourced from PubChem (CID 110487153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).