N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine

C12H14BrN — CID 81383342

IUPACN-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine
SMILESC#CCCN[C@H](C)c1ccccc1Br
InChIInChI=1S/C12H14BrN/c1-3-4-9-14-10(2)11-7-5-6-8-12(11)13/h1,5-8,10,14H,4,9H2,2H3/t10-/m1/s1
InChIKeyHPPGJHODPQFEDL-SNVBAGLBSA-N
MW252.15 g/mol
LogP3.12
Rot. Bonds4

About N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine

N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine (PubChem CID 81383342) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine
PubChem CID81383342
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC NameN-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine
SMILESC#CCCN[C@H](C)c1ccccc1Br
InChIInChI=1S/C12H14BrN/c1-3-4-9-14-10(2)11-7-5-6-8-12(11)13/h1,5-8,10,14H,4,9H2,2H3/t10-/m1/s1
InChIKeyHPPGJHODPQFEDL-SNVBAGLBSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine?
The IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine (CID 81383342) is N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine.
What is the SMILES notation for N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine?
The canonical SMILES for N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine is C#CCCN[C@H](C)c1ccccc1Br.
What is the InChIKey of N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine?
The InChIKey is HPPGJHODPQFEDL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14BrN/c1-3-4-9-14-10(2)11-7-5-6-8-12(11)13/h1,5-8,10,14H,4,9H2,2H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine?
N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine has a molecular weight of 252.15 g/mol, XLogP of 3.12, 4 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]but-3-yn-1-amine is sourced from PubChem (CID 81383342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).