2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline

C11H14Br2N2 — CID 171219023

IUPAC2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline
SMILESC=CCC[C@H](N)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C11H14Br2N2/c1-2-3-4-10(14)8-5-7(12)6-9(13)11(8)15/h2,5-6,10H,1,3-4,14-15H2/t10-/m0/s1
InChIKeyBJDDUZBYHANMJS-JTQLQIEISA-N
MW334.06 g/mol
LogP3.76
Rot. Bonds4

About 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline

2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline (PubChem CID 171219023) has the molecular formula C11H14Br2N2 and a molecular weight of 334.06 g/mol. Its IUPAC name is 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline.

Molecular Properties

Compound Name2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline
PubChem CID171219023
Molecular FormulaC11H14Br2N2
Molecular Weight334.06 g/mol
Exact Mass331.95
IUPAC Name2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline
SMILESC=CCC[C@H](N)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C11H14Br2N2/c1-2-3-4-10(14)8-5-7(12)6-9(13)11(8)15/h2,5-6,10H,1,3-4,14-15H2/t10-/m0/s1
InChIKeyBJDDUZBYHANMJS-JTQLQIEISA-N
XLogP3.76
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.06
LogP ≤ 53.76
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

2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride
CID 171217191
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine
CID 171199462
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine;hydrochloride
CID 171199463
(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride
CID 171218992
2-[(1S)-1-aminopropyl]-4,6-dibromoaniline
CID 130700951
1-(5-bromo-2-fluorophenyl)pent-4-en-1-amine
CID 114894567
2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride
CID 171312845
(3R)-3-amino-3-(2-amino-3,5-dibromophenyl)propanenitrile;hydrochloride
CID 171260301
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255105
1-(2-bromo-5-methylphenyl)pent-4-en-1-amine
CID 104987802
1-(2,4-dibromophenyl)oct-7-en-1-amine
CID 107947175

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline?
The IUPAC name of 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline (CID 171219023) is 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline.
What is the SMILES notation for 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline?
The canonical SMILES for 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline is C=CCC[C@H](N)c1cc(Br)cc(Br)c1N.
What is the InChIKey of 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline?
The InChIKey is BJDDUZBYHANMJS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14Br2N2/c1-2-3-4-10(14)8-5-7(12)6-9(13)11(8)15/h2,5-6,10H,1,3-4,14-15H2/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline?
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline has a molecular weight of 334.06 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline is sourced from PubChem (CID 171219023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).