2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide

C14H17BrN2O — CID 47145310

IUPAC2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O/c1-4-9-16-14(18)11(2)17(3)10-12-5-7-13(15)8-6-12/h1,5-8,11H,9-10H2,2-3H3,(H,16,18)
InChIKeyJOQIVVALENLLHZ-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.02
Rot. Bonds5

About 2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide

2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide (PubChem CID 47145310) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide
PubChem CID47145310
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O/c1-4-9-16-14(18)11(2)17(3)10-12-5-7-13(15)8-6-12/h1,5-8,11H,9-10H2,2-3H3,(H,16,18)
InChIKeyJOQIVVALENLLHZ-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
(2R)-2-[(4-bromophenyl)methyl-methylamino]-N-(2-fluorophenyl)propanamide
CID 8009004
4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 60978207
2-[(4-aminophenyl)methyl-methylamino]-N-ethylpropanamide
CID 43458316
2-[(4-bromophenyl)methyl-methylamino]-N-(cyclopentylcarbamoyl)propanamide
CID 18094197
2-[(4-aminophenyl)methyl-methylamino]-N-propylpropanamide
CID 43383798
2-[(4-aminophenyl)methyl-methylamino]-N-(2-methylpropyl)propanamide
CID 43458328
(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70068903
(2S)-2-[(4-bromophenyl)methyl-methylamino]-N-(3-methoxyphenyl)propanamide
CID 9039901
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
CID 60618353
2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid
CID 104548683
4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid
CID 60978071

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide (CID 47145310) is 2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide?
The InChIKey is JOQIVVALENLLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-4-9-16-14(18)11(2)17(3)10-12-5-7-13(15)8-6-12/h1,5-8,11H,9-10H2,2-3H3,(H,16,18).
What are the key properties of 2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide?
2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide has a molecular weight of 309.21 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 47145310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).