N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine

C13H18BrN — CID 104926848

IUPACN-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine
SMILESC=C(C)CCN[C@H](C)c1ccccc1Br
InChIInChI=1S/C13H18BrN/c1-10(2)8-9-15-11(3)12-6-4-5-7-13(12)14/h4-7,11,15H,1,8-9H2,2-3H3/t11-/m1/s1
InChIKeyKCBWMVPFANNPSA-LLVKDONJSA-N
MW268.20 g/mol
LogP4.07
Rot. Bonds5

About N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine

N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine (PubChem CID 104926848) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine
PubChem CID104926848
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC NameN-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine
SMILESC=C(C)CCN[C@H](C)c1ccccc1Br
InChIInChI=1S/C13H18BrN/c1-10(2)8-9-15-11(3)12-6-4-5-7-13(12)14/h4-7,11,15H,1,8-9H2,2-3H3/t11-/m1/s1
InChIKeyKCBWMVPFANNPSA-LLVKDONJSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 54.07
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

3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 81383684
N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine
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N-[(1S)-1-(2-bromophenyl)ethyl]-2-methylbutan-1-amine
CID 81383492
N-[1-(2-bromophenyl)ethyl]-7-methyloctan-1-amine
CID 43103321
(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chloro-2-methylprop-2-en-1-amine
CID 106437951
1-(2-bromophenyl)-N-[2-(cyclopropylmethoxy)ethyl]ethanamine
CID 113234990
N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine
CID 115865718
N-[1-(2-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61168179
1-(2-bromophenyl)-N-[2-(2-fluorophenyl)ethyl]ethanamine
CID 43193148

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine?
The IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine (CID 104926848) is N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine.
What is the SMILES notation for N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine?
The canonical SMILES for N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine is C=C(C)CCN[C@H](C)c1ccccc1Br.
What is the InChIKey of N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine?
The InChIKey is KCBWMVPFANNPSA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrN/c1-10(2)8-9-15-11(3)12-6-4-5-7-13(12)14/h4-7,11,15H,1,8-9H2,2-3H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine?
N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine has a molecular weight of 268.20 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine is sourced from PubChem (CID 104926848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).