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

C12H16BrN — CID 107899131

IUPAC(E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine
SMILESC/C=C/CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C12H16BrN/c1-3-4-8-14-10(2)11-6-5-7-12(13)9-11/h3-7,9-10,14H,8H2,1-2H3/b4-3+/t10-/m0/s1
InChIKeyRKWNBWUMVAZZIC-FSIBCCDJSA-N
MW254.17 g/mol
LogP3.68
Rot. Bonds4

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

(E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine (PubChem CID 107899131) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine
PubChem CID107899131
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name(E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine
SMILESC/C=C/CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C12H16BrN/c1-3-4-8-14-10(2)11-6-5-7-12(13)9-11/h3-7,9-10,14H,8H2,1-2H3/b4-3+/t10-/m0/s1
InChIKeyRKWNBWUMVAZZIC-FSIBCCDJSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.68
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

(E)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-chloroprop-2-en-1-amine
CID 107900148
(E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine
CID 81430984
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
(Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103257361
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
CID 96784164
N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348948
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine (CID 107899131) is (E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine is C/C=C/CN[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of (E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine?
The InChIKey is RKWNBWUMVAZZIC-FSIBCCDJSA-N. The full InChI is InChI=1S/C12H16BrN/c1-3-4-8-14-10(2)11-6-5-7-12(13)9-11/h3-7,9-10,14H,8H2,1-2H3/b4-3+/t10-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine?
(E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine has a molecular weight of 254.17 g/mol, XLogP of 3.68, 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-(3-bromophenyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 107899131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).