2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline

C10H13BrN2 — CID 130740052

IUPAC2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline
SMILESC=CC[C@@H](N)c1cc(Br)ccc1N
InChIInChI=1S/C10H13BrN2/c1-2-3-9(12)8-6-7(11)4-5-10(8)13/h2,4-6,9H,1,3,12-13H2/t9-/m1/s1
InChIKeyBZLWBFLJRDCOFL-SECBINFHSA-N
MW241.13 g/mol
LogP2.61
Rot. Bonds3

About 2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline

2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline (PubChem CID 130740052) has the molecular formula C10H13BrN2 and a molecular weight of 241.13 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline
PubChem CID130740052
Molecular FormulaC10H13BrN2
Molecular Weight241.13 g/mol
Exact Mass240.03
IUPAC Name2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline
SMILESC=CC[C@@H](N)c1cc(Br)ccc1N
InChIInChI=1S/C10H13BrN2/c1-2-3-9(12)8-6-7(11)4-5-10(8)13/h2,4-6,9H,1,3,12-13H2/t9-/m1/s1
InChIKeyBZLWBFLJRDCOFL-SECBINFHSA-N
XLogP2.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
3-[(1R)-1-aminobut-3-enyl]pyridin-4-amine
CID 55293108
1-(3,5-dibromophenyl)but-3-en-1-amine
CID 103693293
(1S)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 130783678
(1R)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 131092271
1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 103692971
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171203724
3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
CID 55295901
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
1-(5-bromo-2-fluorophenyl)pent-4-en-1-amine
CID 114894567

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline (CID 130740052) is 2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline is C=CC[C@@H](N)c1cc(Br)ccc1N.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline?
The InChIKey is BZLWBFLJRDCOFL-SECBINFHSA-N. The full InChI is InChI=1S/C10H13BrN2/c1-2-3-9(12)8-6-7(11)4-5-10(8)13/h2,4-6,9H,1,3,12-13H2/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline?
2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline has a molecular weight of 241.13 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline is sourced from PubChem (CID 130740052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).