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

C13H16BrN — CID 104865346

IUPACN-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
SMILESC#CC(CC)N[C@H](C)c1ccccc1Br
InChIInChI=1S/C13H16BrN/c1-4-11(5-2)15-10(3)12-8-6-7-9-13(12)14/h1,6-11,15H,5H2,2-3H3/t10-,11?/m1/s1
InChIKeyZQKDVPMPOYTEOB-NFJWQWPMSA-N
MW266.18 g/mol
LogP3.51
Rot. Bonds4

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

N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine (PubChem CID 104865346) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
PubChem CID104865346
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC NameN-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
SMILESC#CC(CC)N[C@H](C)c1ccccc1Br
InChIInChI=1S/C13H16BrN/c1-4-11(5-2)15-10(3)12-8-6-7-9-13(12)14/h1,6-11,15H,5H2,2-3H3/t10-,11?/m1/s1
InChIKeyZQKDVPMPOYTEOB-NFJWQWPMSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R)-1-(2-bromophenyl)ethyl]amino]butanenitrile
CID 81383503
2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile
CID 81383830
N-[1-(2-bromophenyl)ethyl]hexan-3-amine
CID 63477080
3-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentanenitrile
CID 81383586
N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine
CID 106225024
N-[(1R)-1-(2-bromophenyl)ethyl]-2-methylpentan-3-amine
CID 81378481
2-[1-[1-(2-bromophenyl)ethylamino]propyl]phenol
CID 43680009
2-[1-(pent-1-yn-3-ylamino)propyl]phenol
CID 106225526
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine
CID 81383471
N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine
CID 114160593
N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine
CID 114160570
N-[1-(2-bromophenyl)ethyl]-3-methylbutan-2-amine
CID 43131330

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine?
The IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine (CID 104865346) is N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine?
The canonical SMILES for N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine is C#CC(CC)N[C@H](C)c1ccccc1Br.
What is the InChIKey of N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine?
The InChIKey is ZQKDVPMPOYTEOB-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H16BrN/c1-4-11(5-2)15-10(3)12-8-6-7-9-13(12)14/h1,6-11,15H,5H2,2-3H3/t10-,11?/m1/s1.
What are the key properties of N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine?
N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine has a molecular weight of 266.18 g/mol, XLogP of 3.51, 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]pent-1-yn-3-amine is sourced from PubChem (CID 104865346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).