N-[1-(3-bromophenyl)ethyl]hept-6-ynamide

C15H18BrNO — CID 113349514

IUPACN-[1-(3-bromophenyl)ethyl]hept-6-ynamide
SMILESC#CCCCCC(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO/c1-3-4-5-6-10-15(18)17-12(2)13-8-7-9-14(16)11-13/h1,7-9,11-12H,4-6,10H2,2H3,(H,17,18)
InChIKeyBMYVEGANKIKKMH-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.82
Rot. Bonds6

About N-[1-(3-bromophenyl)ethyl]hept-6-ynamide

N-[1-(3-bromophenyl)ethyl]hept-6-ynamide (PubChem CID 113349514) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]hept-6-ynamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]hept-6-ynamide
PubChem CID113349514
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC NameN-[1-(3-bromophenyl)ethyl]hept-6-ynamide
SMILESC#CCCCCC(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO/c1-3-4-5-6-10-15(18)17-12(2)13-8-7-9-14(16)11-13/h1,7-9,11-12H,4-6,10H2,2H3,(H,17,18)
InChIKeyBMYVEGANKIKKMH-UHFFFAOYSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.82
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

5-amino-N-[(1R)-1-(3-bromophenyl)ethyl]pentanamide
CID 81376172
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N-[1-(3-bromophenyl)ethyl]pent-4-enamide
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N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
N-[1-(3-bromophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 75871633
3-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbutanamide
CID 64686188
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
N-[1-(3-bromophenyl)ethyl]-3-(2-methoxyphenyl)propanamide
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CID 42884462

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]hept-6-ynamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]hept-6-ynamide (CID 113349514) is N-[1-(3-bromophenyl)ethyl]hept-6-ynamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]hept-6-ynamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]hept-6-ynamide is C#CCCCCC(=O)NC(C)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]hept-6-ynamide?
The InChIKey is BMYVEGANKIKKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-3-4-5-6-10-15(18)17-12(2)13-8-7-9-14(16)11-13/h1,7-9,11-12H,4-6,10H2,2H3,(H,17,18).
What are the key properties of N-[1-(3-bromophenyl)ethyl]hept-6-ynamide?
N-[1-(3-bromophenyl)ethyl]hept-6-ynamide has a molecular weight of 308.22 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]hept-6-ynamide is sourced from PubChem (CID 113349514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).