1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine

C15H20BrN — CID 105037089

IUPAC1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(C)cc(Br)c1
InChIInChI=1S/C15H20BrN/c1-4-6-7-8-15(17-5-2)13-9-12(3)10-14(16)11-13/h9-11,15,17H,5,7-8H2,1-3H3
InChIKeySOCAZUIQOMJNLP-UHFFFAOYSA-N
MW294.24 g/mol
LogP4.21
Rot. Bonds5

About 1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine

1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine (PubChem CID 105037089) has the molecular formula C15H20BrN and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine
PubChem CID105037089
Molecular FormulaC15H20BrN
Molecular Weight294.24 g/mol
Exact Mass293.08
IUPAC Name1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(C)cc(Br)c1
InChIInChI=1S/C15H20BrN/c1-4-6-7-8-15(17-5-2)13-9-12(3)10-14(16)11-13/h9-11,15,17H,5,7-8H2,1-3H3
InChIKeySOCAZUIQOMJNLP-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 54.21
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-bromo-5-methylphenyl)-N-ethylhex-5-yn-1-amine
CID 105033647
1-(3-bromo-5-methylphenyl)-N-ethylpent-4-en-1-amine
CID 104987248
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
1-(3-bromo-5-methylphenyl)-N-ethyl-5-methoxypentan-1-amine
CID 112754827
1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
CID 113455212
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037417
N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine
CID 105037510
1-(3-bromo-5-fluorophenyl)-N-ethylpent-3-yn-1-amine
CID 66425049
1-(3-bromo-5-methylphenyl)-N-ethyl-2-(5-ethylthiophen-2-yl)ethanamine
CID 115842312
N-ethyl-1-(4-methoxyphenyl)hex-4-yn-1-amine
CID 104804297
1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
CID 107969050
1-(3-bromo-5-methylphenyl)-N-ethyl-2-thiophen-2-ylethanamine
CID 113460855

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine (CID 105037089) is 1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)c1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine?
The InChIKey is SOCAZUIQOMJNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN/c1-4-6-7-8-15(17-5-2)13-9-12(3)10-14(16)11-13/h9-11,15,17H,5,7-8H2,1-3H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine?
1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine has a molecular weight of 294.24 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 105037089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).