(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine

C12H15BrClN — CID 106437951

IUPAC(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine
SMILESC/C(=C\Cl)CN[C@@H](C)c1ccccc1Br
InChIInChI=1S/C12H15BrClN/c1-9(7-14)8-15-10(2)11-5-3-4-6-12(11)13/h3-7,10,15H,8H2,1-2H3/b9-7+/t10-/m0/s1
InChIKeyCIVWIUAIXIHZLS-PCYYEKQGSA-N
MW288.62 g/mol
LogP4.24
Rot. Bonds4

About (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine

(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine (PubChem CID 106437951) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine
PubChem CID106437951
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC Name(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine
SMILESC/C(=C\Cl)CN[C@@H](C)c1ccccc1Br
InChIInChI=1S/C12H15BrClN/c1-9(7-14)8-15-10(2)11-5-3-4-6-12(11)13/h3-7,10,15H,8H2,1-2H3/b9-7+/t10-/m0/s1
InChIKeyCIVWIUAIXIHZLS-PCYYEKQGSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-3-chloro-N-[(1R)-1-(2-chlorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437948
(E)-3-chloro-N-[1-(2-chlorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437607
2-[1-(2-bromophenyl)ethylamino]-N,N-dimethylacetamide
CID 43214650
N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine
CID 104926848
(1S)-1-(2-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]ethanamine
CID 81382922
2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-(4-chlorophenyl)acetamide
CID 81378696
N-[1-(2-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61168179
N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine
CID 115865718
N-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]phenyl]acetamide
CID 27655078
2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-(4-methylphenyl)acetamide
CID 81378691
N-benzyl-2-[[(1S)-1-(2-bromophenyl)ethyl]amino]acetamide
CID 81378591
N-[(1S)-1-(2-bromophenyl)ethyl]-2-methylbutan-1-amine
CID 81383492

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine?
The IUPAC name of (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine (CID 106437951) is (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine.
What is the SMILES notation for (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine?
The canonical SMILES for (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine is C/C(=C\Cl)CN[C@@H](C)c1ccccc1Br.
What is the InChIKey of (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine?
The InChIKey is CIVWIUAIXIHZLS-PCYYEKQGSA-N. The full InChI is InChI=1S/C12H15BrClN/c1-9(7-14)8-15-10(2)11-5-3-4-6-12(11)13/h3-7,10,15H,8H2,1-2H3/b9-7+/t10-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine?
(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine has a molecular weight of 288.62 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106437951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).