(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride

C10H12BrCl2N — CID 171203724

IUPAC(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cc(Cl)ccc1Br.Cl
InChIInChI=1S/C10H11BrClN.ClH/c1-2-3-10(13)8-6-7(12)4-5-9(8)11;/h2,4-6,10H,1,3,13H2;1H/t10-;/m1./s1
InChIKeyOHHHSHZJJWOHMD-HNCPQSOCSA-N
MW297.02 g/mol
LogP4.10
Rot. Bonds3

About (1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride

(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171203724) has the molecular formula C10H12BrCl2N and a molecular weight of 297.02 g/mol. Its IUPAC name is (1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID171203724
Molecular FormulaC10H12BrCl2N
Molecular Weight297.02 g/mol
Exact Mass294.95
IUPAC Name(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cc(Cl)ccc1Br.Cl
InChIInChI=1S/C10H11BrClN.ClH/c1-2-3-10(13)8-6-7(12)4-5-9(8)11;/h2,4-6,10H,1,3,13H2;1H/t10-;/m1./s1
InChIKeyOHHHSHZJJWOHMD-HNCPQSOCSA-N
XLogP4.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.02
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171223288
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
(2S)-2-amino-2-(2-bromo-5-chlorophenyl)ethanol;hydrochloride
CID 171203752
(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171215027
(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride
CID 171223329
1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine
CID 112693724
(1R)-1-(2-bromo-5-chlorophenyl)-3,3,3-trifluoropropan-1-amine
CID 131294993
(1R)-1-(2-bromo-4-chlorophenyl)pent-4-en-1-amine;hydrochloride
CID 171203790

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride (CID 171203724) is (1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1cc(Cl)ccc1Br.Cl.
What is the InChIKey of (1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is OHHHSHZJJWOHMD-HNCPQSOCSA-N. The full InChI is InChI=1S/C10H11BrClN.ClH/c1-2-3-10(13)8-6-7(12)4-5-9(8)11;/h2,4-6,10H,1,3,13H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride?
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 297.02 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171203724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).