1-(3-bromophenyl)-N-propylhex-4-yn-1-amine

C15H20BrN — CID 113455212

IUPAC1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)c1cccc(Br)c1
InChIInChI=1S/C15H20BrN/c1-3-5-6-10-15(17-11-4-2)13-8-7-9-14(16)12-13/h7-9,12,15,17H,4,6,10-11H2,1-2H3
InChIKeySWCZTXFZWORWMK-UHFFFAOYSA-N
MW294.24 g/mol
LogP4.29
Rot. Bonds6

About 1-(3-bromophenyl)-N-propylhex-4-yn-1-amine

1-(3-bromophenyl)-N-propylhex-4-yn-1-amine (PubChem CID 113455212) has the molecular formula C15H20BrN and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-propylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
PubChem CID113455212
Molecular FormulaC15H20BrN
Molecular Weight294.24 g/mol
Exact Mass293.08
IUPAC Name1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)c1cccc(Br)c1
InChIInChI=1S/C15H20BrN/c1-3-5-6-10-15(17-11-4-2)13-8-7-9-14(16)12-13/h7-9,12,15,17H,4,6,10-11H2,1-2H3
InChIKeySWCZTXFZWORWMK-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 54.29
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-(3-bromophenyl)hex-4-ynylhydrazine
CID 105198062
1-(3-bromophenyl)-N-propyldecan-1-amine
CID 63413098
1-(3-bromophenyl)-N-propylbut-3-yn-1-amine
CID 62235331
N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
CID 115897043
1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine
CID 104804644
1-(3-bromophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 63774616
1-(4-tert-butylphenyl)-N-propylhex-4-yn-1-amine
CID 105037317
1-(1,3-dihydro-2-benzofuran-5-yl)-N-propylhex-4-yn-1-amine
CID 105037474
1-(2,3-dihydro-1-benzofuran-5-yl)-N-propylhex-4-yn-1-amine
CID 105037301
N-[1-(3-bromophenyl)propyl]butan-1-amine
CID 43759360
N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine
CID 105037510
N-[1-(3-bromophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 60818147

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-propylhex-4-yn-1-amine?
The IUPAC name of 1-(3-bromophenyl)-N-propylhex-4-yn-1-amine (CID 113455212) is 1-(3-bromophenyl)-N-propylhex-4-yn-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-propylhex-4-yn-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-propylhex-4-yn-1-amine is CC#CCCC(NCCC)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-propylhex-4-yn-1-amine?
The InChIKey is SWCZTXFZWORWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN/c1-3-5-6-10-15(17-11-4-2)13-8-7-9-14(16)12-13/h7-9,12,15,17H,4,6,10-11H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-N-propylhex-4-yn-1-amine?
1-(3-bromophenyl)-N-propylhex-4-yn-1-amine has a molecular weight of 294.24 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-propylhex-4-yn-1-amine is sourced from PubChem (CID 113455212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).