N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide

C14H17BrN2O — CID 113477360

IUPACN-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide
SMILESC#CCC(CC)NCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O/c1-3-6-12(4-2)16-10-14(18)17-13-8-5-7-11(15)9-13/h1,5,7-9,12,16H,4,6,10H2,2H3,(H,17,18)
InChIKeyJRTHKFISFUALQT-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.78
Rot. Bonds6

About N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide

N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide (PubChem CID 113477360) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide
PubChem CID113477360
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC NameN-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide
SMILESC#CCC(CC)NCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O/c1-3-6-12(4-2)16-10-14(18)17-13-8-5-7-11(15)9-13/h1,5,7-9,12,16H,4,6,10H2,2H3,(H,17,18)
InChIKeyJRTHKFISFUALQT-UHFFFAOYSA-N
XLogP2.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide
CID 106229271
N-(3-bromophenyl)-2-(hex-1-yn-3-ylamino)acetamide
CID 106229957
2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide
CID 103914228
1-hex-5-yn-3-yl-3-(3-methylphenyl)urea
CID 115662873
2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-ethylpropanamide
CID 60696138
N-(3-bromophenyl)-2-(2-methylbutylamino)acetamide
CID 62693083
N-[2-(3-bromoanilino)-2-oxoethyl]propanamide
CID 113000509
3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477980
2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-tert-butylpropanamide
CID 115745368
2-(but-3-yn-2-ylamino)-N-(3-methylphenyl)acetamide
CID 114416946
N-(3-bromophenyl)-3-(ethylamino)butanamide
CID 62838058
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide?
The IUPAC name of N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide (CID 113477360) is N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide is C#CCC(CC)NCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide?
The InChIKey is JRTHKFISFUALQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-3-6-12(4-2)16-10-14(18)17-13-8-5-7-11(15)9-13/h1,5,7-9,12,16H,4,6,10H2,2H3,(H,17,18).
What are the key properties of N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide?
N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide has a molecular weight of 309.21 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide is sourced from PubChem (CID 113477360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).