N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine

C14H18BrN — CID 115693970

IUPACN-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN/c1-3-4-5-6-11-16-12(2)13-7-9-14(15)10-8-13/h1,7-10,12,16H,4-6,11H2,2H3
InChIKeyKXOCKERNGNTTAM-UHFFFAOYSA-N
MW280.21 g/mol
LogP3.90
Rot. Bonds6

About N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine

N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine (PubChem CID 115693970) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine
PubChem CID115693970
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC NameN-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN/c1-3-4-5-6-11-16-12(2)13-7-9-14(15)10-8-13/h1,7-10,12,16H,4-6,11H2,2H3
InChIKeyKXOCKERNGNTTAM-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.90
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

N-[1-(4-chlorophenyl)ethyl]hex-5-yn-1-amine
CID 115693981
N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine
CID 106209655
N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine
CID 103903628
N-[1-(4-bromophenyl)ethyl]-5-methylhexan-1-amine
CID 113287271
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
5-[[(1S)-1-(4-bromophenyl)ethyl]amino]pentan-1-ol
CID 81360207
4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 103903594
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]hex-5-yn-1-amine
CID 106209632
N-[1-(3-fluorophenyl)ethyl]hex-5-yn-1-amine
CID 115693973
N-[(1R)-1-(4-bromophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657866
N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 104863351
N-[(1R)-1-(4-bromophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30111376

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine (CID 115693970) is N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine is C#CCCCCNC(C)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine?
The InChIKey is KXOCKERNGNTTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN/c1-3-4-5-6-11-16-12(2)13-7-9-14(15)10-8-13/h1,7-10,12,16H,4-6,11H2,2H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine?
N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine has a molecular weight of 280.21 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine is sourced from PubChem (CID 115693970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).