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

C13H16BrN — CID 114415261

IUPACN-[1-(3-bromophenyl)propyl]but-3-yn-2-amine
SMILESC#CC(C)NC(CC)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN/c1-4-10(3)15-13(5-2)11-7-6-8-12(14)9-11/h1,6-10,13,15H,5H2,2-3H3
InChIKeyYDMRYYRRNSUOQV-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.51
Rot. Bonds4

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

N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine (PubChem CID 114415261) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]but-3-yn-2-amine
PubChem CID114415261
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC NameN-[1-(3-bromophenyl)propyl]but-3-yn-2-amine
SMILESC#CC(C)NC(CC)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN/c1-4-10(3)15-13(5-2)11-7-6-8-12(14)9-11/h1,6-10,13,15H,5H2,2-3H3
InChIKeyYDMRYYRRNSUOQV-UHFFFAOYSA-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

N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine
CID 115725334
N-[1-(3-bromophenyl)propyl]butan-2-amine
CID 43756359
1-(4-bromophenyl)-N-[1-(3-bromophenyl)ethyl]propan-1-amine
CID 43673216
1-(3-bromophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 81351033
1-(3-bromophenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81363349
3-[1-(3-bromophenyl)propylamino]-2-methylbutan-1-ol
CID 113262006
N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
CID 43760579
N-[1-(3-bromophenyl)ethyl]-1-(3,4-dichlorophenyl)propan-1-amine
CID 43779041
N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
CID 115897043
N-[1-(3-bromophenyl)ethyl]-1-(4-chlorophenyl)propan-1-amine
CID 43673292
4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol
CID 81381060
(2R)-1-[[(1R)-1-(3-bromophenyl)propyl]amino]propan-2-ol
CID 93288110

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine?
The IUPAC name of N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine (CID 114415261) is N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine is C#CC(C)NC(CC)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine?
The InChIKey is YDMRYYRRNSUOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-4-10(3)15-13(5-2)11-7-6-8-12(14)9-11/h1,6-10,13,15H,5H2,2-3H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine?
N-[1-(3-bromophenyl)propyl]but-3-yn-2-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-[1-(3-bromophenyl)propyl]but-3-yn-2-amine is sourced from PubChem (CID 114415261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).