3-(1-aminocyclopropyl)-4-bromoaniline

C9H11BrN2 — CID 84690977

IUPAC3-(1-aminocyclopropyl)-4-bromoaniline
SMILESNc1ccc(Br)c(C2(N)CC2)c1
InChIInChI=1S/C9H11BrN2/c10-8-2-1-6(11)5-7(8)9(12)3-4-9/h1-2,5H,3-4,11-12H2
InChIKeyDUXBKUGJBVHPGO-UHFFFAOYSA-N
MW227.10 g/mol
LogP1.98
Rot. Bonds1

About 3-(1-aminocyclopropyl)-4-bromoaniline

3-(1-aminocyclopropyl)-4-bromoaniline (PubChem CID 84690977) has the molecular formula C9H11BrN2 and a molecular weight of 227.10 g/mol. Its IUPAC name is 3-(1-aminocyclopropyl)-4-bromoaniline.

Molecular Properties

Compound Name3-(1-aminocyclopropyl)-4-bromoaniline
PubChem CID84690977
Molecular FormulaC9H11BrN2
Molecular Weight227.10 g/mol
Exact Mass226.01
IUPAC Name3-(1-aminocyclopropyl)-4-bromoaniline
SMILESNc1ccc(Br)c(C2(N)CC2)c1
InChIInChI=1S/C9H11BrN2/c10-8-2-1-6(11)5-7(8)9(12)3-4-9/h1-2,5H,3-4,11-12H2
InChIKeyDUXBKUGJBVHPGO-UHFFFAOYSA-N
XLogP1.98
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminocyclopropyl)-4-chloroaniline
CID 84658821
4-(1-aminocyclopropyl)-3-chloroaniline
CID 123245803
1-(2-bromo-5-fluorophenyl)cyclohexan-1-amine
CID 117432906
4-(1-aminocyclobutyl)-3-fluoroaniline
CID 83412510
1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropan-1-amine
CID 117393166
1-(2-bromophenyl)cycloheptan-1-amine
CID 62830904
1-(2-bromophenyl)cyclopentan-1-amine;hydrochloride
CID 171935306
1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-4,12-diamine
CID 102196246
1-(5-bromo-2-iodophenyl)cyclopropan-1-amine
CID 167713410
5-amino-2-bromophenol
CID 10130284
1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine
CID 117494919
4-(1-aminocyclopropyl)-3-bromobenzoic acid
CID 84805106

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminocyclopropyl)-4-bromoaniline?
The IUPAC name of 3-(1-aminocyclopropyl)-4-bromoaniline (CID 84690977) is 3-(1-aminocyclopropyl)-4-bromoaniline.
What is the SMILES notation for 3-(1-aminocyclopropyl)-4-bromoaniline?
The canonical SMILES for 3-(1-aminocyclopropyl)-4-bromoaniline is Nc1ccc(Br)c(C2(N)CC2)c1.
What is the InChIKey of 3-(1-aminocyclopropyl)-4-bromoaniline?
The InChIKey is DUXBKUGJBVHPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2/c10-8-2-1-6(11)5-7(8)9(12)3-4-9/h1-2,5H,3-4,11-12H2.
What are the key properties of 3-(1-aminocyclopropyl)-4-bromoaniline?
3-(1-aminocyclopropyl)-4-bromoaniline has a molecular weight of 227.10 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminocyclopropyl)-4-bromoaniline is sourced from PubChem (CID 84690977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).