1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine

C14H17Br2N — CID 105037425

IUPAC1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(Br)ccc1Br
InChIInChI=1S/C14H17Br2N/c1-3-5-6-7-14(17-4-2)12-10-11(15)8-9-13(12)16/h8-10,14,17H,4,6-7H2,1-2H3
InChIKeyYFSAFDJWAJLKHV-UHFFFAOYSA-N
MW359.11 g/mol
LogP4.67
Rot. Bonds5

About 1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine

1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine (PubChem CID 105037425) has the molecular formula C14H17Br2N and a molecular weight of 359.11 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
PubChem CID105037425
Molecular FormulaC14H17Br2N
Molecular Weight359.11 g/mol
Exact Mass356.97
IUPAC Name1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(Br)ccc1Br
InChIInChI=1S/C14H17Br2N/c1-3-5-6-7-14(17-4-2)12-10-11(15)8-9-13(12)16/h8-10,14,17H,4,6-7H2,1-2H3
InChIKeyYFSAFDJWAJLKHV-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.11
LogP ≤ 54.67
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

1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037112
1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
CID 107969050
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037408
1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 114977656
1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine
CID 105037089
1-(2,5-dibromophenyl)-N-ethyloct-7-en-1-amine
CID 107012011
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine
CID 105037197
1-(2,5-dibromophenyl)-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 115861015
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037417
1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine
CID 115859283
2-(3-bromophenyl)-1-(2,5-dibromophenyl)-N-ethylethanamine
CID 63508792
1-(2-bromo-5-methylphenyl)hex-4-ynylhydrazine
CID 105335090

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine (CID 105037425) is 1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine?
The InChIKey is YFSAFDJWAJLKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N/c1-3-5-6-7-14(17-4-2)12-10-11(15)8-9-13(12)16/h8-10,14,17H,4,6-7H2,1-2H3.
What are the key properties of 1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine?
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine has a molecular weight of 359.11 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 105037425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).