N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide

C15H18BrNO — CID 103907666

IUPACN-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide
SMILESC#CCCCCC(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C15H18BrNO/c1-3-4-5-6-10-15(18)17(2)12-13-8-7-9-14(16)11-13/h1,7-9,11H,4-6,10,12H2,2H3
InChIKeyZSPIYRUTZXXBSW-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.60
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide

N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide (PubChem CID 103907666) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide
PubChem CID103907666
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC NameN-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide
SMILESC#CCCCCC(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C15H18BrNO/c1-3-4-5-6-10-15(18)17(2)12-13-8-7-9-14(16)11-13/h1,7-9,11H,4-6,10,12H2,2H3
InChIKeyZSPIYRUTZXXBSW-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
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

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3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
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5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid
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5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
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N-[(3-bromophenyl)methyl]-N-methyl-2-pyridin-3-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide (CID 103907666) is N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide is C#CCCCCC(=O)N(C)Cc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide?
The InChIKey is ZSPIYRUTZXXBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-3-4-5-6-10-15(18)17(2)12-13-8-7-9-14(16)11-13/h1,7-9,11H,4-6,10,12H2,2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide?
N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide has a molecular weight of 308.22 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide is sourced from PubChem (CID 103907666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).