N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide

C12H13BrN2O — CID 79287243

IUPACN-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O/c1-2-6-14-9-12(16)15-8-10-4-3-5-11(13)7-10/h1,3-5,7,14H,6,8-9H2,(H,15,16)
InChIKeyRFZNCMMYHGOUHC-UHFFFAOYSA-N
MW281.15 g/mol
LogP1.29
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide

N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide (PubChem CID 79287243) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide
PubChem CID79287243
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC NameN-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O/c1-2-6-14-9-12(16)15-8-10-4-3-5-11(13)7-10/h1,3-5,7,14H,6,8-9H2,(H,15,16)
InChIKeyRFZNCMMYHGOUHC-UHFFFAOYSA-N
XLogP1.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79287743
N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79270880
2-amino-N-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]acetamide
CID 61401625
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
3-amino-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 64678020
N-[(1-methylpyrrol-3-yl)methyl]-2-(prop-2-ynylamino)acetamide
CID 106390836
N-[(3-bromophenyl)methyl]-4-hydroxypentanamide
CID 79192945
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide
CID 3886660
N-[(3-bromophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78916794

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide (CID 79287243) is N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is RFZNCMMYHGOUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-2-6-14-9-12(16)15-8-10-4-3-5-11(13)7-10/h1,3-5,7,14H,6,8-9H2,(H,15,16).
What are the key properties of N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide?
N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 281.15 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 79287243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).