(3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine

C12H16BrN — CID 102363478

IUPAC(3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine
SMILESC=C[C@H](CC)NCc1ccccc1Br
InChIInChI=1S/C12H16BrN/c1-3-11(4-2)14-9-10-7-5-6-8-12(10)13/h3,5-8,11,14H,1,4,9H2,2H3/t11-/m1/s1
InChIKeyZTXPHHUUIVWGEQ-LLVKDONJSA-N
MW254.17 g/mol
LogP3.50
Rot. Bonds5

About (3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine

(3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine (PubChem CID 102363478) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is (3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine
PubChem CID102363478
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name(3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine
SMILESC=C[C@H](CC)NCc1ccccc1Br
InChIInChI=1S/C12H16BrN/c1-3-11(4-2)14-9-10-7-5-6-8-12(10)13/h3,5-8,11,14H,1,4,9H2,2H3/t11-/m1/s1
InChIKeyZTXPHHUUIVWGEQ-LLVKDONJSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.50
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

N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100
1-bromo-N-[(2-bromophenyl)methyl]propan-2-amine
CID 107859698
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
N-[(2-bromophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61057752
2-N-[(2-bromophenyl)methyl]-3-methylbutane-1,2-diamine
CID 106345179
N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 75357741
(2R)-2-[(2-bromophenyl)methylamino]-N,N-dimethylpropanamide
CID 103735378
1-[(2-bromophenyl)methylamino]butan-2-ol
CID 61401914
N-[(2-bromophenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255045
(4R)-4-[(2-bromophenyl)methylamino]pentan-1-ol
CID 97051682
N-[(2-bromophenyl)methyl]-1-cyclopentylethanamine
CID 62632119

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine?
The IUPAC name of (3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine (CID 102363478) is (3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine.
What is the SMILES notation for (3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine?
The canonical SMILES for (3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine is C=C[C@H](CC)NCc1ccccc1Br.
What is the InChIKey of (3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine?
The InChIKey is ZTXPHHUUIVWGEQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BrN/c1-3-11(4-2)14-9-10-7-5-6-8-12(10)13/h3,5-8,11,14H,1,4,9H2,2H3/t11-/m1/s1.
What are the key properties of (3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine?
(3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine has a molecular weight of 254.17 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine is sourced from PubChem (CID 102363478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).